2-fluoro-5-[(3,4,5-trifluorophenyl)methylamino]benzoic acid

C14H9F4NO2 — CID 63051204

IUPAC2-fluoro-5-[(3,4,5-trifluorophenyl)methylamino]benzoic acid
SMILESO=C(O)c1cc(NCc2cc(F)c(F)c(F)c2)ccc1F
InChIInChI=1S/C14H9F4NO2/c15-10-2-1-8(5-9(10)14(20)21)19-6-7-3-11(16)13(18)12(17)4-7/h1-5,19H,6H2,(H,20,21)
InChIKeyDDGPQCPSSWDNKC-UHFFFAOYSA-N
MW299.22 g/mol
LogP3.55
Rot. Bonds4

About 2-fluoro-5-[(3,4,5-trifluorophenyl)methylamino]benzoic acid

2-fluoro-5-[(3,4,5-trifluorophenyl)methylamino]benzoic acid (PubChem CID 63051204) has the molecular formula C14H9F4NO2 and a molecular weight of 299.22 g/mol. Its IUPAC name is 2-fluoro-5-[(3,4,5-trifluorophenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[(3,4,5-trifluorophenyl)methylamino]benzoic acid
PubChem CID63051204
Molecular FormulaC14H9F4NO2
Molecular Weight299.22 g/mol
Exact Mass299.06
IUPAC Name2-fluoro-5-[(3,4,5-trifluorophenyl)methylamino]benzoic acid
SMILESO=C(O)c1cc(NCc2cc(F)c(F)c(F)c2)ccc1F
InChIInChI=1S/C14H9F4NO2/c15-10-2-1-8(5-9(10)14(20)21)19-6-7-3-11(16)13(18)12(17)4-7/h1-5,19H,6H2,(H,20,21)
InChIKeyDDGPQCPSSWDNKC-UHFFFAOYSA-N
XLogP3.55
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.22
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-5-(furan-3-ylmethylamino)benzoic acid
CID 63204868
2-fluoro-5-(1H-pyrrol-3-ylmethylamino)benzoic acid
CID 66410049
2-fluoro-5-[(4-nitrophenyl)methylamino]benzoic acid
CID 43727806
5-(2-carboxyethylamino)-2-fluorobenzoic acid
CID 82539644
5-[(5-tert-butyl-3-pyridinyl)methylamino]-2-fluorobenzoic acid
CID 166263777
2-fluoro-5-[[4-(pyrrolidine-1-carbonyl)phenyl]methylamino]benzoic acid
CID 166247937
2-chloro-5-[(3,5-difluorophenyl)methylamino]benzoic acid
CID 106528384
2-chloro-5-[(3-chloro-5-fluorophenyl)methylamino]benzoic acid
CID 114452545
4-fluoro-3-methyl-N-[(3,4,5-trifluorophenyl)methyl]aniline
CID 63050571
5-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid
CID 43728012
2-chloro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoic acid
CID 107685555
5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-2-fluorobenzoic acid
CID 67171770

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(3,4,5-trifluorophenyl)methylamino]benzoic acid?
The IUPAC name of 2-fluoro-5-[(3,4,5-trifluorophenyl)methylamino]benzoic acid (CID 63051204) is 2-fluoro-5-[(3,4,5-trifluorophenyl)methylamino]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[(3,4,5-trifluorophenyl)methylamino]benzoic acid?
The canonical SMILES for 2-fluoro-5-[(3,4,5-trifluorophenyl)methylamino]benzoic acid is O=C(O)c1cc(NCc2cc(F)c(F)c(F)c2)ccc1F.
What is the InChIKey of 2-fluoro-5-[(3,4,5-trifluorophenyl)methylamino]benzoic acid?
The InChIKey is DDGPQCPSSWDNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4NO2/c15-10-2-1-8(5-9(10)14(20)21)19-6-7-3-11(16)13(18)12(17)4-7/h1-5,19H,6H2,(H,20,21).
What are the key properties of 2-fluoro-5-[(3,4,5-trifluorophenyl)methylamino]benzoic acid?
2-fluoro-5-[(3,4,5-trifluorophenyl)methylamino]benzoic acid has a molecular weight of 299.22 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(3,4,5-trifluorophenyl)methylamino]benzoic acid is sourced from PubChem (CID 63051204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).