4-chloro-N-(1-chloro-2,2,2-trifluoroethyl)benzamide;4-chloro-N-(2,2,2-trifluoro-1-hydroxyethyl)benzamide;trichlorophosphane

C18H13Cl6F6N2O3P — CID 160762926

IUPAC4-chloro-N-(1-chloro-2,2,2-trifluoroethyl)benzamide;4-chloro-N-(2,2,2-trifluoro-1-hydroxyethyl)benzamide;trichlorophosphane
SMILESClP(Cl)Cl.O=C(NC(Cl)C(F)(F)F)c1ccc(Cl)cc1.O=C(NC(O)C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C9H6Cl2F3NO.C9H7ClF3NO2.Cl3P/c10-6-3-1-5(2-4-6)7(16)15-8(11)9(12,13)14;10-6-3-1-5(2-4-6)7(15)14-8(16)9(11,12)13;1-4(2)3/h1-4,8H,(H,15,16);1-4,8,16H,(H,14,15);
InChIKeyRYHQEOFWQIENLN-UHFFFAOYSA-N
MW662.99 g/mol
LogP8.08
Rot. Bonds4

About 4-chloro-N-(1-chloro-2,2,2-trifluoroethyl)benzamide;4-chloro-N-(2,2,2-trifluoro-1-hydroxyethyl)benzamide;trichlorophosphane

4-chloro-N-(1-chloro-2,2,2-trifluoroethyl)benzamide;4-chloro-N-(2,2,2-trifluoro-1-hydroxyethyl)benzamide;trichlorophosphane (PubChem CID 160762926) has the molecular formula C18H13Cl6F6N2O3P and a molecular weight of 662.99 g/mol. Its IUPAC name is 4-chloro-N-(1-chloro-2,2,2-trifluoroethyl)benzamide;4-chloro-N-(2,2,2-trifluoro-1-hydroxyethyl)benzamide;trichlorophosphane.

Molecular Properties

Compound Name4-chloro-N-(1-chloro-2,2,2-trifluoroethyl)benzamide;4-chloro-N-(2,2,2-trifluoro-1-hydroxyethyl)benzamide;trichlorophosphane
PubChem CID160762926
Molecular FormulaC18H13Cl6F6N2O3P
Molecular Weight662.99 g/mol
Exact Mass659.87
IUPAC Name4-chloro-N-(1-chloro-2,2,2-trifluoroethyl)benzamide;4-chloro-N-(2,2,2-trifluoro-1-hydroxyethyl)benzamide;trichlorophosphane
SMILESClP(Cl)Cl.O=C(NC(Cl)C(F)(F)F)c1ccc(Cl)cc1.O=C(NC(O)C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C9H6Cl2F3NO.C9H7ClF3NO2.Cl3P/c10-6-3-1-5(2-4-6)7(16)15-8(11)9(12,13)14;10-6-3-1-5(2-4-6)7(15)14-8(16)9(11,12)13;1-4(2)3/h1-4,8H,(H,15,16);1-4,8,16H,(H,14,15);
InChIKeyRYHQEOFWQIENLN-UHFFFAOYSA-N
XLogP8.08
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.99
LogP ≤ 58.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-N-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
CID 15906509
4-chloro-N-(1-hydroxy-3,3-dimethyl-2-oxobutyl)benzamide
CID 22761225
4-chloro-N-[(1R)-2-(4-fluorophenyl)-1-hydroxy-2-oxoethyl]benzamide
CID 40598411
4-chloro-N-propan-2-ylbenzamide
CID 24045
4-chloro-N-(1-oxopropan-2-yl)benzamide
CID 54017206
4-bromo-N-[(1R)-2-(4-chlorophenyl)-1-hydroxy-2-oxoethyl]benzamide
CID 34256272
4-chloro-N-(3-methylbutan-2-yl)benzamide
CID 4263927
ethyl 2-[(4-chlorobenzoyl)amino]-2-hydroxyacetate
CID 121220788
4-chloro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 4780866
4-chloro-N-[[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]amino]benzamide
CID 71950811
4-chloro-N-(1-chloro-2-oxo-2-phenylethyl)benzamide
CID 15497672
2-chloro-1-(4-chlorophenyl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 88827170

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1-chloro-2,2,2-trifluoroethyl)benzamide;4-chloro-N-(2,2,2-trifluoro-1-hydroxyethyl)benzamide;trichlorophosphane?
The IUPAC name of 4-chloro-N-(1-chloro-2,2,2-trifluoroethyl)benzamide;4-chloro-N-(2,2,2-trifluoro-1-hydroxyethyl)benzamide;trichlorophosphane (CID 160762926) is 4-chloro-N-(1-chloro-2,2,2-trifluoroethyl)benzamide;4-chloro-N-(2,2,2-trifluoro-1-hydroxyethyl)benzamide;trichlorophosphane.
What is the SMILES notation for 4-chloro-N-(1-chloro-2,2,2-trifluoroethyl)benzamide;4-chloro-N-(2,2,2-trifluoro-1-hydroxyethyl)benzamide;trichlorophosphane?
The canonical SMILES for 4-chloro-N-(1-chloro-2,2,2-trifluoroethyl)benzamide;4-chloro-N-(2,2,2-trifluoro-1-hydroxyethyl)benzamide;trichlorophosphane is ClP(Cl)Cl.O=C(NC(Cl)C(F)(F)F)c1ccc(Cl)cc1.O=C(NC(O)C(F)(F)F)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(1-chloro-2,2,2-trifluoroethyl)benzamide;4-chloro-N-(2,2,2-trifluoro-1-hydroxyethyl)benzamide;trichlorophosphane?
The InChIKey is RYHQEOFWQIENLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2F3NO.C9H7ClF3NO2.Cl3P/c10-6-3-1-5(2-4-6)7(16)15-8(11)9(12,13)14;10-6-3-1-5(2-4-6)7(15)14-8(16)9(11,12)13;1-4(2)3/h1-4,8H,(H,15,16);1-4,8,16H,(H,14,15);.
What are the key properties of 4-chloro-N-(1-chloro-2,2,2-trifluoroethyl)benzamide;4-chloro-N-(2,2,2-trifluoro-1-hydroxyethyl)benzamide;trichlorophosphane?
4-chloro-N-(1-chloro-2,2,2-trifluoroethyl)benzamide;4-chloro-N-(2,2,2-trifluoro-1-hydroxyethyl)benzamide;trichlorophosphane has a molecular weight of 662.99 g/mol, XLogP of 8.08, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1-chloro-2,2,2-trifluoroethyl)benzamide;4-chloro-N-(2,2,2-trifluoro-1-hydroxyethyl)benzamide;trichlorophosphane is sourced from PubChem (CID 160762926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).