2-[2-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenyl]acetic acid

C13H16F3NO2 — CID 114130599

IUPAC2-[2-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenyl]acetic acid
SMILESCC(CC(F)(F)F)NCc1ccccc1CC(=O)O
InChIInChI=1S/C13H16F3NO2/c1-9(7-13(14,15)16)17-8-11-5-3-2-4-10(11)6-12(18)19/h2-5,9,17H,6-8H2,1H3,(H,18,19)
InChIKeyTWLTWNOBKBHDDT-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.74
Rot. Bonds6

About 2-[2-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenyl]acetic acid

2-[2-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenyl]acetic acid (PubChem CID 114130599) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 2-[2-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenyl]acetic acid
PubChem CID114130599
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name2-[2-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenyl]acetic acid
SMILESCC(CC(F)(F)F)NCc1ccccc1CC(=O)O
InChIInChI=1S/C13H16F3NO2/c1-9(7-13(14,15)16)17-8-11-5-3-2-4-10(11)6-12(18)19/h2-5,9,17H,6-8H2,1H3,(H,18,19)
InChIKeyTWLTWNOBKBHDDT-UHFFFAOYSA-N
XLogP2.74
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[2-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-2-(2-methylphenyl)acetic acid
CID 1501939
2-(Methylamino)-2-phenylacetic acid
CID 228214
(+)-N-Methyl-L-phenylglycine
CID 681675
2-Amino-2-(2-methylphenyl)acetic acid
CID 2772353
2-(Trifluoromethyl)-DL-phenylglycine
CID 2777627
2,3-Dihydro-1H-isoindole-1-carboxylic acid
CID 13381369
2-Aminomethylphenylacetic acid
CID 1514158
3-[(2-Methylpropyl)amino]-3-phenylpropanoic acid
CID 4916334
2-(Boc-aminomethyl)phenylacetic acid
CID 2755928
(+)-N-Trifluoroacetyl-L-phenylglycine
CID 1268083
3-Phenyl-3-(2,2,2-trifluoroacetamido)propanoic acid
CID 3094367
3-Amino-3-(2-(trifluoromethyl)phenyl)propanoic acid
CID 5146563

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenyl]acetic acid (CID 114130599) is 2-[2-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenyl]acetic acid is CC(CC(F)(F)F)NCc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenyl]acetic acid?
The InChIKey is TWLTWNOBKBHDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-9(7-13(14,15)16)17-8-11-5-3-2-4-10(11)6-12(18)19/h2-5,9,17H,6-8H2,1H3,(H,18,19).
What are the key properties of 2-[2-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenyl]acetic acid?
2-[2-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenyl]acetic acid has a molecular weight of 275.27 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenyl]acetic acid is sourced from PubChem (CID 114130599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).