2-chloro-5-[[[3-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid

C16H11ClF3NO3 — CID 174557198

IUPAC2-chloro-5-[[[3-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid
SMILESO=C(NCc1ccc(Cl)c(C(=O)O)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H11ClF3NO3/c17-13-5-4-9(6-12(13)15(23)24)8-21-14(22)10-2-1-3-11(7-10)16(18,19)20/h1-7H,8H2,(H,21,22)(H,23,24)
InChIKeyYADBQZJWIHMHOX-UHFFFAOYSA-N
MW357.72 g/mol
LogP3.99
Rot. Bonds4

About 2-chloro-5-[[[3-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid

2-chloro-5-[[[3-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid (PubChem CID 174557198) has the molecular formula C16H11ClF3NO3 and a molecular weight of 357.72 g/mol. Its IUPAC name is 2-chloro-5-[[[3-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[[[3-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid
PubChem CID174557198
Molecular FormulaC16H11ClF3NO3
Molecular Weight357.72 g/mol
Exact Mass357.04
IUPAC Name2-chloro-5-[[[3-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid
SMILESO=C(NCc1ccc(Cl)c(C(=O)O)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H11ClF3NO3/c17-13-5-4-9(6-12(13)15(23)24)8-21-14(22)10-2-1-3-11(7-10)16(18,19)20/h1-7H,8H2,(H,21,22)(H,23,24)
InChIKeyYADBQZJWIHMHOX-UHFFFAOYSA-N
XLogP3.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.72
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[[3-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid?
The IUPAC name of 2-chloro-5-[[[3-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid (CID 174557198) is 2-chloro-5-[[[3-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[[[3-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[[[3-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid is O=C(NCc1ccc(Cl)c(C(=O)O)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-chloro-5-[[[3-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid?
The InChIKey is YADBQZJWIHMHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3NO3/c17-13-5-4-9(6-12(13)15(23)24)8-21-14(22)10-2-1-3-11(7-10)16(18,19)20/h1-7H,8H2,(H,21,22)(H,23,24).
What are the key properties of 2-chloro-5-[[[3-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid?
2-chloro-5-[[[3-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid has a molecular weight of 357.72 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[[3-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 174557198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).