2-chloroacetyl chloride;2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenol;bis([2-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] 2-morpholin-4-ylacetate);[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenyl] 2-chloroacetate;2-morpholin-4-ylacetic acid;bis(2,2,2-trifluoroacetic acid)

C86H118Cl3F6N3O21 — CID 167619972

IUPAC2-chloroacetyl chloride;2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenol;bis([2-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] 2-morpholin-4-ylacetate);[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenyl] 2-chloroacetate;2-morpholin-4-ylacetic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)c1cccc([C@H](C)C2CC2)c1O.CC(C)c1cccc([C@H](C)C2CC2)c1OC(=O)CCl.CC(C)c1cccc([C@H](C)C2CC2)c1OC(=O)COC(=O)CN1CCOCC1.CC(C)c1cccc([C@H](C)C2CC2)c1OC(=O)COC(=O)CN1CCOCC1.O=C(Cl)CCl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)CN1CCOCC1
InChIInChI=1S/2C22H31NO5.C16H21ClO2.C14H20O.C6H11NO3.C2H2Cl2O.2C2HF3O2/c2*1-15(2)18-5-4-6-19(16(3)17-7-8-17)22(18)28-21(25)14-27-20(24)13-23-9-11-26-12-10-23;1-10(2)13-5-4-6-14(11(3)12-7-8-12)16(13)19-15(18)9-17;1-9(2)12-5-4-6-13(14(12)15)10(3)11-7-8-11;8-6(9)5-7-1-3-10-4-2-7;3-1-2(4)5;2*3-2(4,5)1(6)7/h2*4-6,15-17H,7-14H2,1-3H3;4-6,10-12H,7-9H2,1-3H3;4-6,9-11,15H,7-8H2,1-3H3;1-5H2,(H,8,9);1H2;2*(H,6,7)/t2*16-;11-;10-;;;;/m1111..../s1
InChIKeyVYBBYJNMCSMOLU-LIHHHPKZSA-N
MW1750.24 g/mol
LogP16.37
Rot. Bonds27

About 2-chloroacetyl chloride;2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenol;bis([2-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] 2-morpholin-4-ylacetate);[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenyl] 2-chloroacetate;2-morpholin-4-ylacetic acid;bis(2,2,2-trifluoroacetic acid)

2-chloroacetyl chloride;2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenol;bis([2-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] 2-morpholin-4-ylacetate);[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenyl] 2-chloroacetate;2-morpholin-4-ylacetic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 167619972) has the molecular formula C86H118Cl3F6N3O21 and a molecular weight of 1750.24 g/mol. Its IUPAC name is 2-chloroacetyl chloride;2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenol;bis([2-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] 2-morpholin-4-ylacetate);[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenyl] 2-chloroacetate;2-morpholin-4-ylacetic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-chloroacetyl chloride;2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenol;bis([2-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] 2-morpholin-4-ylacetate);[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenyl] 2-chloroacetate;2-morpholin-4-ylacetic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID167619972
Molecular FormulaC86H118Cl3F6N3O21
Molecular Weight1750.24 g/mol
Exact Mass1747.72
IUPAC Name2-chloroacetyl chloride;2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenol;bis([2-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] 2-morpholin-4-ylacetate);[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenyl] 2-chloroacetate;2-morpholin-4-ylacetic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)c1cccc([C@H](C)C2CC2)c1O.CC(C)c1cccc([C@H](C)C2CC2)c1OC(=O)CCl.CC(C)c1cccc([C@H](C)C2CC2)c1OC(=O)COC(=O)CN1CCOCC1.CC(C)c1cccc([C@H](C)C2CC2)c1OC(=O)COC(=O)CN1CCOCC1.O=C(Cl)CCl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)CN1CCOCC1
InChIInChI=1S/2C22H31NO5.C16H21ClO2.C14H20O.C6H11NO3.C2H2Cl2O.2C2HF3O2/c2*1-15(2)18-5-4-6-19(16(3)17-7-8-17)22(18)28-21(25)14-27-20(24)13-23-9-11-26-12-10-23;1-10(2)13-5-4-6-14(11(3)12-7-8-12)16(13)19-15(18)9-17;1-9(2)12-5-4-6-13(14(12)15)10(3)11-7-8-11;8-6(9)5-7-1-3-10-4-2-7;3-1-2(4)5;2*3-2(4,5)1(6)7/h2*4-6,15-17H,7-14H2,1-3H3;4-6,10-12H,7-9H2,1-3H3;4-6,9-11,15H,7-8H2,1-3H3;1-5H2,(H,8,9);1H2;2*(H,6,7)/t2*16-;11-;10-;;;;/m1111..../s1
InChIKeyVYBBYJNMCSMOLU-LIHHHPKZSA-N
XLogP16.37
TPSA318.11 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds27
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001750.24
LogP ≤ 516.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-chloroacetyl chloride;2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenol;bis([2-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] 2-morpholin-4-ylacetate);[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenyl] 2-chloroacetate;2-morpholin-4-ylacetic acid;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloroacetyl chloride;2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenol;bis([2-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] 2-morpholin-4-ylacetate);[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenyl] 2-chloroacetate;2-morpholin-4-ylacetic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-chloroacetyl chloride;2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenol;bis([2-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] 2-morpholin-4-ylacetate);[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenyl] 2-chloroacetate;2-morpholin-4-ylacetic acid;bis(2,2,2-trifluoroacetic acid) (CID 167619972) is 2-chloroacetyl chloride;2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenol;bis([2-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] 2-morpholin-4-ylacetate);[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenyl] 2-chloroacetate;2-morpholin-4-ylacetic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-chloroacetyl chloride;2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenol;bis([2-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] 2-morpholin-4-ylacetate);[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenyl] 2-chloroacetate;2-morpholin-4-ylacetic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-chloroacetyl chloride;2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenol;bis([2-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] 2-morpholin-4-ylacetate);[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenyl] 2-chloroacetate;2-morpholin-4-ylacetic acid;bis(2,2,2-trifluoroacetic acid) is CC(C)c1cccc([C@H](C)C2CC2)c1O.CC(C)c1cccc([C@H](C)C2CC2)c1OC(=O)CCl.CC(C)c1cccc([C@H](C)C2CC2)c1OC(=O)COC(=O)CN1CCOCC1.CC(C)c1cccc([C@H](C)C2CC2)c1OC(=O)COC(=O)CN1CCOCC1.O=C(Cl)CCl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)CN1CCOCC1.
What is the InChIKey of 2-chloroacetyl chloride;2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenol;bis([2-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] 2-morpholin-4-ylacetate);[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenyl] 2-chloroacetate;2-morpholin-4-ylacetic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VYBBYJNMCSMOLU-LIHHHPKZSA-N. The full InChI is InChI=1S/2C22H31NO5.C16H21ClO2.C14H20O.C6H11NO3.C2H2Cl2O.2C2HF3O2/c2*1-15(2)18-5-4-6-19(16(3)17-7-8-17)22(18)28-21(25)14-27-20(24)13-23-9-11-26-12-10-23;1-10(2)13-5-4-6-14(11(3)12-7-8-12)16(13)19-15(18)9-17;1-9(2)12-5-4-6-13(14(12)15)10(3)11-7-8-11;8-6(9)5-7-1-3-10-4-2-7;3-1-2(4)5;2*3-2(4,5)1(6)7/h2*4-6,15-17H,7-14H2,1-3H3;4-6,10-12H,7-9H2,1-3H3;4-6,9-11,15H,7-8H2,1-3H3;1-5H2,(H,8,9);1H2;2*(H,6,7)/t2*16-;11-;10-;;;;/m1111..../s1.
What are the key properties of 2-chloroacetyl chloride;2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenol;bis([2-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] 2-morpholin-4-ylacetate);[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenyl] 2-chloroacetate;2-morpholin-4-ylacetic acid;bis(2,2,2-trifluoroacetic acid)?
2-chloroacetyl chloride;2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenol;bis([2-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] 2-morpholin-4-ylacetate);[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenyl] 2-chloroacetate;2-morpholin-4-ylacetic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1750.24 g/mol, XLogP of 16.37, 27 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroacetyl chloride;2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenol;bis([2-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] 2-morpholin-4-ylacetate);[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenyl] 2-chloroacetate;2-morpholin-4-ylacetic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 167619972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).