2-chloro-5-[(3-chloro-5-fluorophenyl)methylamino]benzoic acid

C14H10Cl2FNO2 — CID 114452545

IUPAC2-chloro-5-[(3-chloro-5-fluorophenyl)methylamino]benzoic acid
SMILESO=C(O)c1cc(NCc2cc(F)cc(Cl)c2)ccc1Cl
InChIInChI=1S/C14H10Cl2FNO2/c15-9-3-8(4-10(17)5-9)7-18-11-1-2-13(16)12(6-11)14(19)20/h1-6,18H,7H2,(H,19,20)
InChIKeyWVORWDHDPFQHTA-UHFFFAOYSA-N
MW314.14 g/mol
LogP4.44
Rot. Bonds4

About 2-chloro-5-[(3-chloro-5-fluorophenyl)methylamino]benzoic acid

2-chloro-5-[(3-chloro-5-fluorophenyl)methylamino]benzoic acid (PubChem CID 114452545) has the molecular formula C14H10Cl2FNO2 and a molecular weight of 314.14 g/mol. Its IUPAC name is 2-chloro-5-[(3-chloro-5-fluorophenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(3-chloro-5-fluorophenyl)methylamino]benzoic acid
PubChem CID114452545
Molecular FormulaC14H10Cl2FNO2
Molecular Weight314.14 g/mol
Exact Mass313.01
IUPAC Name2-chloro-5-[(3-chloro-5-fluorophenyl)methylamino]benzoic acid
SMILESO=C(O)c1cc(NCc2cc(F)cc(Cl)c2)ccc1Cl
InChIInChI=1S/C14H10Cl2FNO2/c15-9-3-8(4-10(17)5-9)7-18-11-1-2-13(16)12(6-11)14(19)20/h1-6,18H,7H2,(H,19,20)
InChIKeyWVORWDHDPFQHTA-UHFFFAOYSA-N
XLogP4.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-5-[(3,5-difluorophenyl)methylamino]benzoic acid
CID 106528384
2-chloro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoic acid
CID 107685555
2-chloro-5-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid
CID 43736351
5-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzoic acid
CID 83230245
N-[4-[(3-chloro-5-fluorophenyl)methylamino]phenyl]propanamide
CID 114452478
2-chloro-4-[(3-fluorophenyl)methylamino]benzoic acid
CID 55152051
2-fluoro-5-[(3,4,5-trifluorophenyl)methylamino]benzoic acid
CID 63051204
[3-[(3-chloro-5-fluorophenyl)methylamino]phenyl]urea
CID 114452582
2-chloro-5-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid
CID 115526263
4-[(3-chlorophenyl)methylamino]phthalic acid
CID 67019673
3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)aniline
CID 114452169
N-[(3-chloro-5-fluorophenyl)methyl]-6-fluoropyridin-3-amine
CID 104937745

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(3-chloro-5-fluorophenyl)methylamino]benzoic acid?
The IUPAC name of 2-chloro-5-[(3-chloro-5-fluorophenyl)methylamino]benzoic acid (CID 114452545) is 2-chloro-5-[(3-chloro-5-fluorophenyl)methylamino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(3-chloro-5-fluorophenyl)methylamino]benzoic acid?
The canonical SMILES for 2-chloro-5-[(3-chloro-5-fluorophenyl)methylamino]benzoic acid is O=C(O)c1cc(NCc2cc(F)cc(Cl)c2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[(3-chloro-5-fluorophenyl)methylamino]benzoic acid?
The InChIKey is WVORWDHDPFQHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2FNO2/c15-9-3-8(4-10(17)5-9)7-18-11-1-2-13(16)12(6-11)14(19)20/h1-6,18H,7H2,(H,19,20).
What are the key properties of 2-chloro-5-[(3-chloro-5-fluorophenyl)methylamino]benzoic acid?
2-chloro-5-[(3-chloro-5-fluorophenyl)methylamino]benzoic acid has a molecular weight of 314.14 g/mol, XLogP of 4.44, 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-chloro-5-fluorophenyl)methylamino]benzoic acid is sourced from PubChem (CID 114452545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).