[(3-chlorophenyl)-phenylmethyl] 2,2,3,3,4,4,4-heptafluorobutanoate

C17H10ClF7O2 — CID 101487808

IUPAC[(3-chlorophenyl)-phenylmethyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(OC(c1ccccc1)c1cccc(Cl)c1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H10ClF7O2/c18-12-8-4-7-11(9-12)13(10-5-2-1-3-6-10)27-14(26)15(19,20)16(21,22)17(23,24)25/h1-9,13H
InChIKeyZXEIPTXUBMKVOX-UHFFFAOYSA-N
MW414.70 g/mol
LogP5.81
Rot. Bonds5

About [(3-chlorophenyl)-phenylmethyl] 2,2,3,3,4,4,4-heptafluorobutanoate

[(3-chlorophenyl)-phenylmethyl] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 101487808) has the molecular formula C17H10ClF7O2 and a molecular weight of 414.70 g/mol. Its IUPAC name is [(3-chlorophenyl)-phenylmethyl] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name[(3-chlorophenyl)-phenylmethyl] 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID101487808
Molecular FormulaC17H10ClF7O2
Molecular Weight414.70 g/mol
Exact Mass414.03
IUPAC Name[(3-chlorophenyl)-phenylmethyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(OC(c1ccccc1)c1cccc(Cl)c1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H10ClF7O2/c18-12-8-4-7-11(9-12)13(10-5-2-1-3-6-10)27-14(26)15(19,20)16(21,22)17(23,24)25/h1-9,13H
InChIKeyZXEIPTXUBMKVOX-UHFFFAOYSA-N
XLogP5.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.70
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-chlorophenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91742559
benzhydryl (2R)-2-(3-chlorophenyl)butanoate
CID 25198719
[(3-chlorophenyl)-(4-chlorophenyl)methyl] 2-methylprop-2-enoate
CID 89393374
[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-phenylpropyl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 620288
3-(3-chlorophenyl)-2,2,3-trifluoropropanoic acid
CID 54478502
benzhydryl 2,2,2-triphenylacetate
CID 126186590
2-[1-(3-chlorophenyl)propyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265740
1-(3-chlorophenyl)-3,3,4,4,5,5,5-heptafluoropentan-1-ol
CID 156763405
2-(3-chlorophenyl)-2-(2,2,2-trifluoroethoxy)acetic acid
CID 18700123
benzhydryl 5-chloro-2-hydroxybenzoate
CID 931900
[(1S)-1-(3-chlorophenyl)-2-oxo-2-phenylethyl] benzoate
CID 132540788
propan-2-yl 2-amino-2-(3-chlorophenyl)acetate
CID 141482559

Frequently Asked Questions

What is the IUPAC name of [(3-chlorophenyl)-phenylmethyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of [(3-chlorophenyl)-phenylmethyl] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 101487808) is [(3-chlorophenyl)-phenylmethyl] 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for [(3-chlorophenyl)-phenylmethyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for [(3-chlorophenyl)-phenylmethyl] 2,2,3,3,4,4,4-heptafluorobutanoate is O=C(OC(c1ccccc1)c1cccc(Cl)c1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [(3-chlorophenyl)-phenylmethyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is ZXEIPTXUBMKVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF7O2/c18-12-8-4-7-11(9-12)13(10-5-2-1-3-6-10)27-14(26)15(19,20)16(21,22)17(23,24)25/h1-9,13H.
What are the key properties of [(3-chlorophenyl)-phenylmethyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
[(3-chlorophenyl)-phenylmethyl] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 414.70 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-chlorophenyl)-phenylmethyl] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 101487808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).