(2-chloro-4,5-difluorophenyl)-(3,5-dimethylphenyl)carbamic acid

C15H12ClF2NO2 — CID 57374337

IUPAC(2-chloro-4,5-difluorophenyl)-(3,5-dimethylphenyl)carbamic acid
SMILESCc1cc(C)cc(N(C(=O)O)c2cc(F)c(F)cc2Cl)c1
InChIInChI=1S/C15H12ClF2NO2/c1-8-3-9(2)5-10(4-8)19(15(20)21)14-7-13(18)12(17)6-11(14)16/h3-7H,1-2H3,(H,20,21)
InChIKeyXQAUCXIZGGIFGC-UHFFFAOYSA-N
MW311.72 g/mol
LogP5.05
Rot. Bonds2

About (2-chloro-4,5-difluorophenyl)-(3,5-dimethylphenyl)carbamic acid

(2-chloro-4,5-difluorophenyl)-(3,5-dimethylphenyl)carbamic acid (PubChem CID 57374337) has the molecular formula C15H12ClF2NO2 and a molecular weight of 311.72 g/mol. Its IUPAC name is (2-chloro-4,5-difluorophenyl)-(3,5-dimethylphenyl)carbamic acid.

Molecular Properties

Compound Name(2-chloro-4,5-difluorophenyl)-(3,5-dimethylphenyl)carbamic acid
PubChem CID57374337
Molecular FormulaC15H12ClF2NO2
Molecular Weight311.72 g/mol
Exact Mass311.05
IUPAC Name(2-chloro-4,5-difluorophenyl)-(3,5-dimethylphenyl)carbamic acid
SMILESCc1cc(C)cc(N(C(=O)O)c2cc(F)c(F)cc2Cl)c1
InChIInChI=1S/C15H12ClF2NO2/c1-8-3-9(2)5-10(4-8)19(15(20)21)14-7-13(18)12(17)6-11(14)16/h3-7H,1-2H3,(H,20,21)
InChIKeyXQAUCXIZGGIFGC-UHFFFAOYSA-N
XLogP5.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.72
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4,5-difluorophenyl)-(3,5-dimethylphenyl)carbamic acid?
The IUPAC name of (2-chloro-4,5-difluorophenyl)-(3,5-dimethylphenyl)carbamic acid (CID 57374337) is (2-chloro-4,5-difluorophenyl)-(3,5-dimethylphenyl)carbamic acid.
What is the SMILES notation for (2-chloro-4,5-difluorophenyl)-(3,5-dimethylphenyl)carbamic acid?
The canonical SMILES for (2-chloro-4,5-difluorophenyl)-(3,5-dimethylphenyl)carbamic acid is Cc1cc(C)cc(N(C(=O)O)c2cc(F)c(F)cc2Cl)c1.
What is the InChIKey of (2-chloro-4,5-difluorophenyl)-(3,5-dimethylphenyl)carbamic acid?
The InChIKey is XQAUCXIZGGIFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF2NO2/c1-8-3-9(2)5-10(4-8)19(15(20)21)14-7-13(18)12(17)6-11(14)16/h3-7H,1-2H3,(H,20,21).
What are the key properties of (2-chloro-4,5-difluorophenyl)-(3,5-dimethylphenyl)carbamic acid?
(2-chloro-4,5-difluorophenyl)-(3,5-dimethylphenyl)carbamic acid has a molecular weight of 311.72 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4,5-difluorophenyl)-(3,5-dimethylphenyl)carbamic acid is sourced from PubChem (CID 57374337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).