3-chloro-4-[[3,3,3-trifluoro-2-(hydroxymethyl)propyl]carbamoyl]benzoic acid

C12H11ClF3NO4 — CID 146143264

IUPAC3-chloro-4-[[3,3,3-trifluoro-2-(hydroxymethyl)propyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)NCC(CO)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C12H11ClF3NO4/c13-9-3-6(11(20)21)1-2-8(9)10(19)17-4-7(5-18)12(14,15)16/h1-3,7,18H,4-5H2,(H,17,19)(H,20,21)
InChIKeyCRTBELMKLYCGSH-UHFFFAOYSA-N
MW325.67 g/mol
LogP1.94
Rot. Bonds5

About 3-chloro-4-[[3,3,3-trifluoro-2-(hydroxymethyl)propyl]carbamoyl]benzoic acid

3-chloro-4-[[3,3,3-trifluoro-2-(hydroxymethyl)propyl]carbamoyl]benzoic acid (PubChem CID 146143264) has the molecular formula C12H11ClF3NO4 and a molecular weight of 325.67 g/mol. Its IUPAC name is 3-chloro-4-[[3,3,3-trifluoro-2-(hydroxymethyl)propyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[[3,3,3-trifluoro-2-(hydroxymethyl)propyl]carbamoyl]benzoic acid
PubChem CID146143264
Molecular FormulaC12H11ClF3NO4
Molecular Weight325.67 g/mol
Exact Mass325.03
IUPAC Name3-chloro-4-[[3,3,3-trifluoro-2-(hydroxymethyl)propyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)NCC(CO)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C12H11ClF3NO4/c13-9-3-6(11(20)21)1-2-8(9)10(19)17-4-7(5-18)12(14,15)16/h1-3,7,18H,4-5H2,(H,17,19)(H,20,21)
InChIKeyCRTBELMKLYCGSH-UHFFFAOYSA-N
XLogP1.94
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.67
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[3,3,3-trifluoro-2-(hydroxymethyl)propyl]carbamoyl]benzoic acid?
The IUPAC name of 3-chloro-4-[[3,3,3-trifluoro-2-(hydroxymethyl)propyl]carbamoyl]benzoic acid (CID 146143264) is 3-chloro-4-[[3,3,3-trifluoro-2-(hydroxymethyl)propyl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[[3,3,3-trifluoro-2-(hydroxymethyl)propyl]carbamoyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[[3,3,3-trifluoro-2-(hydroxymethyl)propyl]carbamoyl]benzoic acid is O=C(O)c1ccc(C(=O)NCC(CO)C(F)(F)F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[3,3,3-trifluoro-2-(hydroxymethyl)propyl]carbamoyl]benzoic acid?
The InChIKey is CRTBELMKLYCGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3NO4/c13-9-3-6(11(20)21)1-2-8(9)10(19)17-4-7(5-18)12(14,15)16/h1-3,7,18H,4-5H2,(H,17,19)(H,20,21).
What are the key properties of 3-chloro-4-[[3,3,3-trifluoro-2-(hydroxymethyl)propyl]carbamoyl]benzoic acid?
3-chloro-4-[[3,3,3-trifluoro-2-(hydroxymethyl)propyl]carbamoyl]benzoic acid has a molecular weight of 325.67 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[3,3,3-trifluoro-2-(hydroxymethyl)propyl]carbamoyl]benzoic acid is sourced from PubChem (CID 146143264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).