3-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid

C11H12F3NO2 — CID 63227444

IUPAC3-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid
SMILESCc1cc(C(=O)O)ccc1NCCC(F)(F)F
InChIInChI=1S/C11H12F3NO2/c1-7-6-8(10(16)17)2-3-9(7)15-5-4-11(12,13)14/h2-3,6,15H,4-5H2,1H3,(H,16,17)
InChIKeyAEUURGXWRMHCRN-UHFFFAOYSA-N
MW247.22 g/mol
LogP3.06
Rot. Bonds4

About 3-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid

3-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid (PubChem CID 63227444) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is 3-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid.

Molecular Properties

Compound Name3-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid
PubChem CID63227444
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Name3-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid
SMILESCc1cc(C(=O)O)ccc1NCCC(F)(F)F
InChIInChI=1S/C11H12F3NO2/c1-7-6-8(10(16)17)2-3-9(7)15-5-4-11(12,13)14/h2-3,6,15H,4-5H2,1H3,(H,16,17)
InChIKeyAEUURGXWRMHCRN-UHFFFAOYSA-N
XLogP3.06
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid
CID 63828854
4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
CID 65348016
4-(6-hydroxyhexylamino)-3-methylbenzoic acid
CID 114009295
4-bromo-2-methyl-N-(3,3,3-trifluoropropyl)aniline
CID 64554167
3-methyl-4-(6,6,6-trifluorohexan-2-ylamino)benzoic acid
CID 116534457
2-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 81281565
4-(2,2-dimethylbutylamino)-3-methylbenzoic acid
CID 103462028
4-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-methylbenzoic acid
CID 106148767
4-(hex-5-ynylamino)-3-methylbenzoic acid
CID 106213810
4-(3-ethoxypropylamino)-3-methylbenzoic acid
CID 62709939
4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylbenzoic acid
CID 64578614
4-[(4-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 43736169

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid?
The IUPAC name of 3-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid (CID 63227444) is 3-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid.
What is the SMILES notation for 3-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid?
The canonical SMILES for 3-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid is Cc1cc(C(=O)O)ccc1NCCC(F)(F)F.
What is the InChIKey of 3-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid?
The InChIKey is AEUURGXWRMHCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c1-7-6-8(10(16)17)2-3-9(7)15-5-4-11(12,13)14/h2-3,6,15H,4-5H2,1H3,(H,16,17).
What are the key properties of 3-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid?
3-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid has a molecular weight of 247.22 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid is sourced from PubChem (CID 63227444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).