2-[[difluoro-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-fluoroamino]benzoic acid

C15H8F7NO2 — CID 87847509

IUPAC2-[[difluoro-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-fluoroamino]benzoic acid
SMILESO=C(O)c1ccccc1N(F)C(F)(F)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C15H8F7NO2/c16-11-7-8(14(17,18)19)5-6-10(11)15(20,21)23(22)12-4-2-1-3-9(12)13(24)25/h1-7H,(H,24,25)
InChIKeyCQIYBIOUNUGRRS-UHFFFAOYSA-N
MW367.22 g/mol
LogP4.98
Rot. Bonds4

About 2-[[difluoro-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-fluoroamino]benzoic acid

2-[[difluoro-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-fluoroamino]benzoic acid (PubChem CID 87847509) has the molecular formula C15H8F7NO2 and a molecular weight of 367.22 g/mol. Its IUPAC name is 2-[[difluoro-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-fluoroamino]benzoic acid.

Molecular Properties

Compound Name2-[[difluoro-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-fluoroamino]benzoic acid
PubChem CID87847509
Molecular FormulaC15H8F7NO2
Molecular Weight367.22 g/mol
Exact Mass367.04
IUPAC Name2-[[difluoro-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-fluoroamino]benzoic acid
SMILESO=C(O)c1ccccc1N(F)C(F)(F)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C15H8F7NO2/c16-11-7-8(14(17,18)19)5-6-10(11)15(20,21)23(22)12-4-2-1-3-9(12)13(24)25/h1-7H,(H,24,25)
InChIKeyCQIYBIOUNUGRRS-UHFFFAOYSA-N
XLogP4.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.22
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

2-[[difluoro-(2-fluoro-4-methylphenyl)methyl]-fluoroamino]benzoic acid
CID 87848457
2-(2-fluorophenyl)-4-(trifluoromethyl)benzoic acid
CID 172648591
2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid
CID 107303398
2-[2-hydroxy-4-(trifluoromethyl)benzoyl]benzoic acid
CID 171830769
2-[bis(methylsulfonyl)amino]-4-(trifluoromethyl)benzoic acid
CID 91042691
6-(trifluoromethyl)phenanthrene-1-carboxylic acid
CID 625892
2-[ethyl-[7-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid
CID 152740170
[2-fluoro-4-(trifluoromethyl)phenyl]-methoxymethanediol
CID 171823177
2-[2-[4-(trifluoromethyl)phenyl]acetyl]benzoic acid
CID 159416871
benzene-1,2,4,5-tetracarboxylic acid;phthalic acid
CID 174433443
2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-iodobenzoic acid
CID 90691439
3-[5-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-hydroxybenzoic acid
CID 136501532

Frequently Asked Questions

What is the IUPAC name of 2-[[difluoro-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-fluoroamino]benzoic acid?
The IUPAC name of 2-[[difluoro-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-fluoroamino]benzoic acid (CID 87847509) is 2-[[difluoro-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-fluoroamino]benzoic acid.
What is the SMILES notation for 2-[[difluoro-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-fluoroamino]benzoic acid?
The canonical SMILES for 2-[[difluoro-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-fluoroamino]benzoic acid is O=C(O)c1ccccc1N(F)C(F)(F)c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 2-[[difluoro-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-fluoroamino]benzoic acid?
The InChIKey is CQIYBIOUNUGRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F7NO2/c16-11-7-8(14(17,18)19)5-6-10(11)15(20,21)23(22)12-4-2-1-3-9(12)13(24)25/h1-7H,(H,24,25).
What are the key properties of 2-[[difluoro-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-fluoroamino]benzoic acid?
2-[[difluoro-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-fluoroamino]benzoic acid has a molecular weight of 367.22 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[difluoro-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-fluoroamino]benzoic acid is sourced from PubChem (CID 87847509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).