2-(formamidomethyl)-5-(trifluoromethyl)benzoic acid

C10H8F3NO3 — CID 150751322

IUPAC2-(formamidomethyl)-5-(trifluoromethyl)benzoic acid
SMILESO=CNCc1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C10H8F3NO3/c11-10(12,13)7-2-1-6(4-14-5-15)8(3-7)9(16)17/h1-3,5H,4H2,(H,14,15)(H,16,17)
InChIKeyJVXSMWMHHIPPFQ-UHFFFAOYSA-N
MW247.17 g/mol
LogP1.65
Rot. Bonds4

About 2-(formamidomethyl)-5-(trifluoromethyl)benzoic acid

2-(formamidomethyl)-5-(trifluoromethyl)benzoic acid (PubChem CID 150751322) has the molecular formula C10H8F3NO3 and a molecular weight of 247.17 g/mol. Its IUPAC name is 2-(formamidomethyl)-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(formamidomethyl)-5-(trifluoromethyl)benzoic acid
PubChem CID150751322
Molecular FormulaC10H8F3NO3
Molecular Weight247.17 g/mol
Exact Mass247.05
IUPAC Name2-(formamidomethyl)-5-(trifluoromethyl)benzoic acid
SMILESO=CNCc1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C10H8F3NO3/c11-10(12,13)7-2-1-6(4-14-5-15)8(3-7)9(16)17/h1-3,5H,4H2,(H,14,15)(H,16,17)
InChIKeyJVXSMWMHHIPPFQ-UHFFFAOYSA-N
XLogP1.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.17
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-5-(trifluoromethyl)benzoic acid
CID 91883386
2-[(4-methylphenoxy)methyl]-5-(trifluoromethyl)benzoic acid
CID 117221220
2-(3-methylbutanoylamino)-5-(trifluoromethyl)benzoic acid
CID 66269531
2-[(2-aminoacetyl)amino]-5-(trifluoromethyl)benzoic acid
CID 66270672
2-(2-methylpropanoylamino)-5-(trifluoromethyl)benzoic acid
CID 66270088
2-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzoic acid
CID 114093515
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)benzoic acid
CID 134348857
5-tert-butyl-2-(carboxymethyl)benzoic acid
CID 58860391
2-(butan-2-ylamino)-5-(trifluoromethyl)benzoic acid
CID 62711635
2-ethenyl-4-(trifluoromethyl)benzoic acid
CID 154659502
N-benzyl-2-prop-2-enyl-5-(trifluoromethyl)benzamide
CID 132601511
2-(3-acetamidoprop-1-enyl)-5-(trifluoromethyl)benzoic acid
CID 169466370

Frequently Asked Questions

What is the IUPAC name of 2-(formamidomethyl)-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(formamidomethyl)-5-(trifluoromethyl)benzoic acid (CID 150751322) is 2-(formamidomethyl)-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(formamidomethyl)-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(formamidomethyl)-5-(trifluoromethyl)benzoic acid is O=CNCc1ccc(C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-(formamidomethyl)-5-(trifluoromethyl)benzoic acid?
The InChIKey is JVXSMWMHHIPPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO3/c11-10(12,13)7-2-1-6(4-14-5-15)8(3-7)9(16)17/h1-3,5H,4H2,(H,14,15)(H,16,17).
What are the key properties of 2-(formamidomethyl)-5-(trifluoromethyl)benzoic acid?
2-(formamidomethyl)-5-(trifluoromethyl)benzoic acid has a molecular weight of 247.17 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(formamidomethyl)-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 150751322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).