(3R)-4,4,4-trifluoro-3-(4-fluoroanilino)butanoic acid

C10H9F4NO2 — CID 141426113

IUPAC(3R)-4,4,4-trifluoro-3-(4-fluoroanilino)butanoic acid
SMILESO=C(O)C[C@@H](Nc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C10H9F4NO2/c11-6-1-3-7(4-2-6)15-8(5-9(16)17)10(12,13)14/h1-4,8,15H,5H2,(H,16,17)/t8-/m1/s1
InChIKeyMXYUTXITEJWNSO-MRVPVSSYSA-N
MW251.18 g/mol
LogP2.64
Rot. Bonds4

About (3R)-4,4,4-trifluoro-3-(4-fluoroanilino)butanoic acid

(3R)-4,4,4-trifluoro-3-(4-fluoroanilino)butanoic acid (PubChem CID 141426113) has the molecular formula C10H9F4NO2 and a molecular weight of 251.18 g/mol. Its IUPAC name is (3R)-4,4,4-trifluoro-3-(4-fluoroanilino)butanoic acid.

Molecular Properties

Compound Name(3R)-4,4,4-trifluoro-3-(4-fluoroanilino)butanoic acid
PubChem CID141426113
Molecular FormulaC10H9F4NO2
Molecular Weight251.18 g/mol
Exact Mass251.06
IUPAC Name(3R)-4,4,4-trifluoro-3-(4-fluoroanilino)butanoic acid
SMILESO=C(O)C[C@@H](Nc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C10H9F4NO2/c11-6-1-3-7(4-2-6)15-8(5-9(16)17)10(12,13)14/h1-4,8,15H,5H2,(H,16,17)/t8-/m1/s1
InChIKeyMXYUTXITEJWNSO-MRVPVSSYSA-N
XLogP2.64
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.18
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,4-difluoroanilino)-N-(3,4-difluorophenyl)-4,4,4-trifluorobutanamide
CID 134104327
3-benzamido-4,4,4-trifluorobutanoic acid
CID 3487458
5-(4-fluoroanilino)-3-methyl-5-oxopentanoic acid
CID 2732332
3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-(4-fluoroanilino)phenyl]pentanoic acid
CID 146422227
2-fluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoic acid
CID 146583768
propan-2-yl N-[2,2,2-trichloro-1-(4-fluoroanilino)ethyl]carbamate
CID 3585483
(3R)-3-(4-fluorophenyl)-3-hydroxypropanoic acid
CID 89304540
3-(4-fluoroanilino)pentanamide
CID 76725039
3-(4-fluoroanilino)-N,N-dimethylbutanamide
CID 115916764
3-ethyl-2-(4-fluoroanilino)pentanoic acid
CID 61317713
2-N-(4-fluorophenyl)-3,3-dimethylbutane-1,2-diamine
CID 65378955
(2S)-4-amino-2-[(4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 30045195

Frequently Asked Questions

What is the IUPAC name of (3R)-4,4,4-trifluoro-3-(4-fluoroanilino)butanoic acid?
The IUPAC name of (3R)-4,4,4-trifluoro-3-(4-fluoroanilino)butanoic acid (CID 141426113) is (3R)-4,4,4-trifluoro-3-(4-fluoroanilino)butanoic acid.
What is the SMILES notation for (3R)-4,4,4-trifluoro-3-(4-fluoroanilino)butanoic acid?
The canonical SMILES for (3R)-4,4,4-trifluoro-3-(4-fluoroanilino)butanoic acid is O=C(O)C[C@@H](Nc1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of (3R)-4,4,4-trifluoro-3-(4-fluoroanilino)butanoic acid?
The InChIKey is MXYUTXITEJWNSO-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H9F4NO2/c11-6-1-3-7(4-2-6)15-8(5-9(16)17)10(12,13)14/h1-4,8,15H,5H2,(H,16,17)/t8-/m1/s1.
What are the key properties of (3R)-4,4,4-trifluoro-3-(4-fluoroanilino)butanoic acid?
(3R)-4,4,4-trifluoro-3-(4-fluoroanilino)butanoic acid has a molecular weight of 251.18 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4,4,4-trifluoro-3-(4-fluoroanilino)butanoic acid is sourced from PubChem (CID 141426113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).