2-amino-4-(5-fluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane

C16H16F4N2O2 — CID 164541942

IUPAC2-amino-4-(5-fluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane
SMILESCC.Cc1c(N)c(C(=O)O)cc(C(F)(F)F)c1-c1ccc(F)cn1
InChIInChI=1S/C14H10F4N2O2.C2H6/c1-6-11(10-3-2-7(15)5-20-10)9(14(16,17)18)4-8(12(6)19)13(21)22;1-2/h2-5H,19H2,1H3,(H,21,22);1-2H3
InChIKeyFAYSNBDJJZECRB-UHFFFAOYSA-N
MW344.31 g/mol
LogP4.52
Rot. Bonds2

About 2-amino-4-(5-fluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane

2-amino-4-(5-fluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane (PubChem CID 164541942) has the molecular formula C16H16F4N2O2 and a molecular weight of 344.31 g/mol. Its IUPAC name is 2-amino-4-(5-fluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane.

Molecular Properties

Compound Name2-amino-4-(5-fluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane
PubChem CID164541942
Molecular FormulaC16H16F4N2O2
Molecular Weight344.31 g/mol
Exact Mass344.11
IUPAC Name2-amino-4-(5-fluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane
SMILESCC.Cc1c(N)c(C(=O)O)cc(C(F)(F)F)c1-c1ccc(F)cn1
InChIInChI=1S/C14H10F4N2O2.C2H6/c1-6-11(10-3-2-7(15)5-20-10)9(14(16,17)18)4-8(12(6)19)13(21)22;1-2/h2-5H,19H2,1H3,(H,21,22);1-2H3
InChIKeyFAYSNBDJJZECRB-UHFFFAOYSA-N
XLogP4.52
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-{3-[4-(Pyridin-2-yl)phenyl]propanamido}benzoic acid
CID 11566404
Aminopyridine N-oxide, 57
CID 24746459
2-[[2-(Trifluoromethyl)-4-pyridinyl]amino]benzoic acid
CID 1484876
4-(5-Pentylpyridin-2-yl)benzoic acid
CID 2053671
6-[1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-vinyl]-nicotinic acid
CID 10360455
N-[2-(2,2,2-Trifluoro-1-hydroxy-1-trifluoromethyl-ethyl)-naphthalen-1-yl]-nicotinamide
CID 10431921
3-[4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 136166841
4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzoic acid
CID 136166845
2-((7-(Trifluoromethyl)-4-quinolinyl)amino)benzoic acid
CID 169811
2-(4-((4-Tert-butylphenyl)carbamoyl)phenyl)nicotinic acid
CID 44416759
2-[(3S)-3-[(5-Fluoro-2-pyridinyl)methoxy]-1-pyrrolidinyl]-5-(trifluoromethyl)benzoic acid
CID 72736345
2-[(3S)-3-[(3-fluoro-2-pyridinyl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid
CID 72736346

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(5-fluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane?
The IUPAC name of 2-amino-4-(5-fluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane (CID 164541942) is 2-amino-4-(5-fluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane.
What is the SMILES notation for 2-amino-4-(5-fluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane?
The canonical SMILES for 2-amino-4-(5-fluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane is CC.Cc1c(N)c(C(=O)O)cc(C(F)(F)F)c1-c1ccc(F)cn1.
What is the InChIKey of 2-amino-4-(5-fluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane?
The InChIKey is FAYSNBDJJZECRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F4N2O2.C2H6/c1-6-11(10-3-2-7(15)5-20-10)9(14(16,17)18)4-8(12(6)19)13(21)22;1-2/h2-5H,19H2,1H3,(H,21,22);1-2H3.
What are the key properties of 2-amino-4-(5-fluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane?
2-amino-4-(5-fluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane has a molecular weight of 344.31 g/mol, XLogP of 4.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(5-fluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane is sourced from PubChem (CID 164541942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).