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

C11H12F3NO2 — CID 81281565

IUPAC2-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid
SMILESCc1cc(NCCC(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C11H12F3NO2/c1-7-6-8(2-3-9(7)10(16)17)15-5-4-11(12,13)14/h2-3,6,15H,4-5H2,1H3,(H,16,17)
InChIKeyNTLVDBBBSBGCPY-UHFFFAOYSA-N
MW247.22 g/mol
LogP3.06
Rot. Bonds4

About 2-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid

2-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid (PubChem CID 81281565) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is 2-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid.

Molecular Properties

Compound Name2-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid
PubChem CID81281565
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Name2-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid
SMILESCc1cc(NCCC(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C11H12F3NO2/c1-7-6-8(2-3-9(7)10(16)17)15-5-4-11(12,13)14/h2-3,6,15H,4-5H2,1H3,(H,16,17)
InChIKeyNTLVDBBBSBGCPY-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

4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methylbenzoic acid
CID 115363246
4-(2,2-difluoroethylamino)-2-methylbenzoic acid
CID 115408718
2-methyl-4-[2-(methylsulfamoyl)ethylamino]benzoic acid
CID 106339855
3-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 63227444
3-chloro-4-methyl-N-(3,3,3-trifluoropropyl)aniline
CID 64553780
2-methyl-4-(2-pyrrolidin-1-ylethylamino)benzoic acid
CID 81282265
4-[2-(dimethylcarbamoylamino)ethylamino]-2-methylbenzoic acid
CID 113400031
4-[3-(diethylamino)propylamino]-2-methylbenzoic acid
CID 81281767
2-methyl-4-(3-methylpentan-3-ylamino)benzoic acid
CID 106329957
2-methyl-4-(3-phenoxypropylamino)benzoic acid
CID 81273769
2-methyl-4-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid
CID 102906578
2-methyl-4-[4-(trifluoromethyl)anilino]benzoic acid
CID 63499677

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid?
The IUPAC name of 2-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid (CID 81281565) is 2-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid.
What is the SMILES notation for 2-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid?
The canonical SMILES for 2-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid is Cc1cc(NCCC(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid?
The InChIKey is NTLVDBBBSBGCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c1-7-6-8(2-3-9(7)10(16)17)15-5-4-11(12,13)14/h2-3,6,15H,4-5H2,1H3,(H,16,17).
What are the key properties of 2-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid?
2-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 2-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid is sourced from PubChem (CID 81281565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).