2-chloroacetyl chloride;ethyl 1-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopropane-1-carboxylate;ethyl 1-[[4-(trifluoromethyl)phenyl]methylamino]cyclopropane-1-carboxylate

C32H35Cl3F6N2O6 — CID 161214776

IUPAC2-chloroacetyl chloride;ethyl 1-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopropane-1-carboxylate;ethyl 1-[[4-(trifluoromethyl)phenyl]methylamino]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(N(Cc2ccc(C(F)(F)F)cc2)C(=O)CCl)CC1.CCOC(=O)C1(NCc2ccc(C(F)(F)F)cc2)CC1.O=C(Cl)CCl
InChIInChI=1S/C16H17ClF3NO3.C14H16F3NO2.C2H2Cl2O/c1-2-24-14(23)15(7-8-15)21(13(22)9-17)10-11-3-5-12(6-4-11)16(18,19)20;1-2-20-12(19)13(7-8-13)18-9-10-3-5-11(6-4-10)14(15,16)17;3-1-2(4)5/h3-6H,2,7-10H2,1H3;3-6,18H,2,7-9H2,1H3;1H2
InChIKeyUWSCBBBHXBAVCQ-UHFFFAOYSA-N
MW763.99 g/mol
LogP7.25
Rot. Bonds12

About 2-chloroacetyl chloride;ethyl 1-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopropane-1-carboxylate;ethyl 1-[[4-(trifluoromethyl)phenyl]methylamino]cyclopropane-1-carboxylate

2-chloroacetyl chloride;ethyl 1-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopropane-1-carboxylate;ethyl 1-[[4-(trifluoromethyl)phenyl]methylamino]cyclopropane-1-carboxylate (PubChem CID 161214776) has the molecular formula C32H35Cl3F6N2O6 and a molecular weight of 763.99 g/mol. Its IUPAC name is 2-chloroacetyl chloride;ethyl 1-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopropane-1-carboxylate;ethyl 1-[[4-(trifluoromethyl)phenyl]methylamino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Name2-chloroacetyl chloride;ethyl 1-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopropane-1-carboxylate;ethyl 1-[[4-(trifluoromethyl)phenyl]methylamino]cyclopropane-1-carboxylate
PubChem CID161214776
Molecular FormulaC32H35Cl3F6N2O6
Molecular Weight763.99 g/mol
Exact Mass762.15
IUPAC Name2-chloroacetyl chloride;ethyl 1-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopropane-1-carboxylate;ethyl 1-[[4-(trifluoromethyl)phenyl]methylamino]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(N(Cc2ccc(C(F)(F)F)cc2)C(=O)CCl)CC1.CCOC(=O)C1(NCc2ccc(C(F)(F)F)cc2)CC1.O=C(Cl)CCl
InChIInChI=1S/C16H17ClF3NO3.C14H16F3NO2.C2H2Cl2O/c1-2-24-14(23)15(7-8-15)21(13(22)9-17)10-11-3-5-12(6-4-11)16(18,19)20;1-2-20-12(19)13(7-8-13)18-9-10-3-5-11(6-4-10)14(15,16)17;3-1-2(4)5/h3-6H,2,7-10H2,1H3;3-6,18H,2,7-9H2,1H3;1H2
InChIKeyUWSCBBBHXBAVCQ-UHFFFAOYSA-N
XLogP7.25
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.99
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopropane-1-carboxylate
CID 146435290
1-O-tert-butyl 3-O-ethyl 3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-1,3-dicarboxylate
CID 146425858
ethyl 1-(benzylamino)cyclooctane-1-carboxylate
CID 63524439
ethyl 1-(5-cyano-2-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-3-carboxylate
CID 146425482
ethyl N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 60636161
3-methoxycarbonyl-3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1-carboxylic acid
CID 146425975
methyl (2S)-2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-cyclobutylacetate
CID 150360248
ethyl 2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate
CID 60690805
2-chloro-N-[1-(3-methylbutanoyl)-3-(5-methyl-1,3-thiazol-2-yl)cyclobutyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 158532446
ethyl 1-[(4-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate
CID 44541628
ethyl 1-(benzylamino)-3-ethylcyclopentane-1-carboxylate
CID 64513801
1-O-tert-butyl 3-O-methyl 3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1,3-dicarboxylate
CID 146435077

Frequently Asked Questions

What is the IUPAC name of 2-chloroacetyl chloride;ethyl 1-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopropane-1-carboxylate;ethyl 1-[[4-(trifluoromethyl)phenyl]methylamino]cyclopropane-1-carboxylate?
The IUPAC name of 2-chloroacetyl chloride;ethyl 1-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopropane-1-carboxylate;ethyl 1-[[4-(trifluoromethyl)phenyl]methylamino]cyclopropane-1-carboxylate (CID 161214776) is 2-chloroacetyl chloride;ethyl 1-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopropane-1-carboxylate;ethyl 1-[[4-(trifluoromethyl)phenyl]methylamino]cyclopropane-1-carboxylate.
What is the SMILES notation for 2-chloroacetyl chloride;ethyl 1-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopropane-1-carboxylate;ethyl 1-[[4-(trifluoromethyl)phenyl]methylamino]cyclopropane-1-carboxylate?
The canonical SMILES for 2-chloroacetyl chloride;ethyl 1-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopropane-1-carboxylate;ethyl 1-[[4-(trifluoromethyl)phenyl]methylamino]cyclopropane-1-carboxylate is CCOC(=O)C1(N(Cc2ccc(C(F)(F)F)cc2)C(=O)CCl)CC1.CCOC(=O)C1(NCc2ccc(C(F)(F)F)cc2)CC1.O=C(Cl)CCl.
What is the InChIKey of 2-chloroacetyl chloride;ethyl 1-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopropane-1-carboxylate;ethyl 1-[[4-(trifluoromethyl)phenyl]methylamino]cyclopropane-1-carboxylate?
The InChIKey is UWSCBBBHXBAVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3NO3.C14H16F3NO2.C2H2Cl2O/c1-2-24-14(23)15(7-8-15)21(13(22)9-17)10-11-3-5-12(6-4-11)16(18,19)20;1-2-20-12(19)13(7-8-13)18-9-10-3-5-11(6-4-10)14(15,16)17;3-1-2(4)5/h3-6H,2,7-10H2,1H3;3-6,18H,2,7-9H2,1H3;1H2.
What are the key properties of 2-chloroacetyl chloride;ethyl 1-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopropane-1-carboxylate;ethyl 1-[[4-(trifluoromethyl)phenyl]methylamino]cyclopropane-1-carboxylate?
2-chloroacetyl chloride;ethyl 1-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopropane-1-carboxylate;ethyl 1-[[4-(trifluoromethyl)phenyl]methylamino]cyclopropane-1-carboxylate has a molecular weight of 763.99 g/mol, XLogP of 7.25, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroacetyl chloride;ethyl 1-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopropane-1-carboxylate;ethyl 1-[[4-(trifluoromethyl)phenyl]methylamino]cyclopropane-1-carboxylate is sourced from PubChem (CID 161214776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).