4-[(1R)-1-amino-4,4,4-trifluorobutyl]benzoic acid

C11H12F3NO2 — CID 171198139

IUPAC4-[(1R)-1-amino-4,4,4-trifluorobutyl]benzoic acid
SMILESN[C@H](CCC(F)(F)F)c1ccc(C(=O)O)cc1
InChIInChI=1S/C11H12F3NO2/c12-11(13,14)6-5-9(15)7-1-3-8(4-2-7)10(16)17/h1-4,9H,5-6,15H2,(H,16,17)/t9-/m1/s1
InChIKeyIOYITQIFAOAHAB-SECBINFHSA-N
MW247.22 g/mol
LogP2.73
Rot. Bonds4

About 4-[(1R)-1-amino-4,4,4-trifluorobutyl]benzoic acid

4-[(1R)-1-amino-4,4,4-trifluorobutyl]benzoic acid (PubChem CID 171198139) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is 4-[(1R)-1-amino-4,4,4-trifluorobutyl]benzoic acid.

Molecular Properties

Compound Name4-[(1R)-1-amino-4,4,4-trifluorobutyl]benzoic acid
PubChem CID171198139
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Name4-[(1R)-1-amino-4,4,4-trifluorobutyl]benzoic acid
SMILESN[C@H](CCC(F)(F)F)c1ccc(C(=O)O)cc1
InChIInChI=1S/C11H12F3NO2/c12-11(13,14)6-5-9(15)7-1-3-8(4-2-7)10(16)17/h1-4,9H,5-6,15H2,(H,16,17)/t9-/m1/s1
InChIKeyIOYITQIFAOAHAB-SECBINFHSA-N
XLogP2.73
TPSA63.32 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 ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(1R)-1-amino-3,3,3-trifluoropropyl]benzoic acid;hydrochloride
CID 171198138
4-[(1S)-1-amino-3-hydroxypropyl]benzoic acid;hydrochloride
CID 171217673
(1S)-4,4,4-trifluoro-1-(4-phenylphenyl)butan-1-amine
CID 171228019
4-(1-amino-5-methylhexyl)benzoic acid
CID 67326826
1-(4-tert-butylphenyl)-5,5,5-trifluoropentan-1-amine
CID 105024260
(1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butan-1-amine
CID 171217912
(1R)-4,4,4-trifluoro-1-[4-(trifluoromethylsulfanyl)phenyl]butan-1-amine
CID 171207253
4,4,4-trifluoro-1-[4-(trifluoromethoxy)phenyl]butan-1-amine
CID 104992805
(1R)-4,4,4-trifluoro-1-[4-(trifluoromethoxy)phenyl]butan-1-amine
CID 171207695
4-[(1S)-1-amino-2-cyanoethyl]benzoic acid
CID 130706454
(1R)-4,4,4-trifluoro-1-(4-nitrophenyl)butan-1-amine;hydrochloride
CID 171198257
(1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butan-1-amine;hydrochloride
CID 171217913

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-amino-4,4,4-trifluorobutyl]benzoic acid?
The IUPAC name of 4-[(1R)-1-amino-4,4,4-trifluorobutyl]benzoic acid (CID 171198139) is 4-[(1R)-1-amino-4,4,4-trifluorobutyl]benzoic acid.
What is the SMILES notation for 4-[(1R)-1-amino-4,4,4-trifluorobutyl]benzoic acid?
The canonical SMILES for 4-[(1R)-1-amino-4,4,4-trifluorobutyl]benzoic acid is N[C@H](CCC(F)(F)F)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1R)-1-amino-4,4,4-trifluorobutyl]benzoic acid?
The InChIKey is IOYITQIFAOAHAB-SECBINFHSA-N. The full InChI is InChI=1S/C11H12F3NO2/c12-11(13,14)6-5-9(15)7-1-3-8(4-2-7)10(16)17/h1-4,9H,5-6,15H2,(H,16,17)/t9-/m1/s1.
What are the key properties of 4-[(1R)-1-amino-4,4,4-trifluorobutyl]benzoic acid?
4-[(1R)-1-amino-4,4,4-trifluorobutyl]benzoic acid has a molecular weight of 247.22 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-amino-4,4,4-trifluorobutyl]benzoic acid is sourced from PubChem (CID 171198139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).