4-amino-4-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]butanoic acid

C13H17F2NO2 — CID 117396124

IUPAC4-amino-4-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]butanoic acid
SMILESCC(C)(F)c1ccc(F)c(C(N)CCC(=O)O)c1
InChIInChI=1S/C13H17F2NO2/c1-13(2,15)8-3-4-10(14)9(7-8)11(16)5-6-12(17)18/h3-4,7,11H,5-6,16H2,1-2H3,(H,17,18)
InChIKeyTTWNWJOCCCEODV-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.89
Rot. Bonds5

About 4-amino-4-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]butanoic acid

4-amino-4-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]butanoic acid (PubChem CID 117396124) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is 4-amino-4-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-amino-4-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]butanoic acid
PubChem CID117396124
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Name4-amino-4-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]butanoic acid
SMILESCC(C)(F)c1ccc(F)c(C(N)CCC(=O)O)c1
InChIInChI=1S/C13H17F2NO2/c1-13(2,15)8-3-4-10(14)9(7-8)11(16)5-6-12(17)18/h3-4,7,11H,5-6,16H2,1-2H3,(H,17,18)
InChIKeyTTWNWJOCCCEODV-UHFFFAOYSA-N
XLogP2.89
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-3-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]propanoic acid
CID 84703787
4-amino-4-(2-fluoro-5-hydroxy-4-methylphenyl)butanoic acid
CID 84791312
4-amino-4-(5-fluoro-2-hydroxy-4-methylphenyl)butanoic acid
CID 84691030
(4R)-4-amino-4-(4-tert-butylphenyl)butanoic acid
CID 28744369
(1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,4-diamine
CID 171209518
(1S)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride
CID 171229157
4-amino-4-(4-bromo-2-fluorophenyl)butanoic acid
CID 84714295
4-amino-4-(2,4-difluoro-3-methoxyphenyl)butanoic acid
CID 117364223
(1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]pentane-1,5-diamine
CID 171209520
3-(1-aminopentyl)-4-fluorobenzoic acid
CID 138110302
4-amino-4-(4-fluoro-2,5-dimethoxyphenyl)butanoic acid
CID 117395965
4-amino-4-(2,6-difluoro-3-methylsulfonylphenyl)butanoic acid
CID 117473204

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]butanoic acid?
The IUPAC name of 4-amino-4-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]butanoic acid (CID 117396124) is 4-amino-4-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]butanoic acid.
What is the SMILES notation for 4-amino-4-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]butanoic acid?
The canonical SMILES for 4-amino-4-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]butanoic acid is CC(C)(F)c1ccc(F)c(C(N)CCC(=O)O)c1.
What is the InChIKey of 4-amino-4-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]butanoic acid?
The InChIKey is TTWNWJOCCCEODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-13(2,15)8-3-4-10(14)9(7-8)11(16)5-6-12(17)18/h3-4,7,11H,5-6,16H2,1-2H3,(H,17,18).
What are the key properties of 4-amino-4-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]butanoic acid?
4-amino-4-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]butanoic acid has a molecular weight of 257.28 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]butanoic acid is sourced from PubChem (CID 117396124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).