4-amino-4-(3-chloro-4-fluorophenyl)-3-methylbutanoic acid

C11H13ClFNO2 — CID 116938196

IUPAC4-amino-4-(3-chloro-4-fluorophenyl)-3-methylbutanoic acid
SMILESCC(CC(=O)O)C(N)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H13ClFNO2/c1-6(4-10(15)16)11(14)7-2-3-9(13)8(12)5-7/h2-3,5-6,11H,4,14H2,1H3,(H,15,16)
InChIKeyGGXWOXAZBDTSNE-UHFFFAOYSA-N
MW245.68 g/mol
LogP2.59
Rot. Bonds4

About 4-amino-4-(3-chloro-4-fluorophenyl)-3-methylbutanoic acid

4-amino-4-(3-chloro-4-fluorophenyl)-3-methylbutanoic acid (PubChem CID 116938196) has the molecular formula C11H13ClFNO2 and a molecular weight of 245.68 g/mol. Its IUPAC name is 4-amino-4-(3-chloro-4-fluorophenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-amino-4-(3-chloro-4-fluorophenyl)-3-methylbutanoic acid
PubChem CID116938196
Molecular FormulaC11H13ClFNO2
Molecular Weight245.68 g/mol
Exact Mass245.06
IUPAC Name4-amino-4-(3-chloro-4-fluorophenyl)-3-methylbutanoic acid
SMILESCC(CC(=O)O)C(N)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H13ClFNO2/c1-6(4-10(15)16)11(14)7-2-3-9(13)8(12)5-7/h2-3,5-6,11H,4,14H2,1H3,(H,15,16)
InChIKeyGGXWOXAZBDTSNE-UHFFFAOYSA-N
XLogP2.59
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.68
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[amino-(3-chloro-4-fluorophenyl)methyl]butanoic acid
CID 116945097
(1R,2R)-1-amino-1-(3-chloro-4-fluorophenyl)propan-2-ol
CID 130663904
(1R,2S)-1-amino-1-(3-chloro-4-fluorophenyl)-5-methylhexan-2-ol
CID 171261448
(1R,2S)-1-amino-1-(3-chloro-4-fluorophenyl)propan-2-ol;hydrochloride
CID 171159952
3,4-diamino-4-(4-fluoro-3-methylphenyl)butanoic acid
CID 116942769
4-amino-4-(4-methoxy-3-propan-2-ylphenyl)-3-methylbutanoic acid
CID 116938153
5-amino-4-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)pentanoic acid
CID 76834841
3-[5-(difluoromethyl)-2-fluorophenyl]butanoic acid
CID 84695361
1-(3-chloro-4-fluorophenyl)ethylurea
CID 121418014
methyl (3R)-3-amino-3-(3-chloro-4-fluorophenyl)propanoate
CID 79021226
3-amino-N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-methyl-3-phenylpropanamide
CID 119745654
1,3-diamino-1-(3-chloro-4-fluorophenyl)propan-2-ol
CID 116942560

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(3-chloro-4-fluorophenyl)-3-methylbutanoic acid?
The IUPAC name of 4-amino-4-(3-chloro-4-fluorophenyl)-3-methylbutanoic acid (CID 116938196) is 4-amino-4-(3-chloro-4-fluorophenyl)-3-methylbutanoic acid.
What is the SMILES notation for 4-amino-4-(3-chloro-4-fluorophenyl)-3-methylbutanoic acid?
The canonical SMILES for 4-amino-4-(3-chloro-4-fluorophenyl)-3-methylbutanoic acid is CC(CC(=O)O)C(N)c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-amino-4-(3-chloro-4-fluorophenyl)-3-methylbutanoic acid?
The InChIKey is GGXWOXAZBDTSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO2/c1-6(4-10(15)16)11(14)7-2-3-9(13)8(12)5-7/h2-3,5-6,11H,4,14H2,1H3,(H,15,16).
What are the key properties of 4-amino-4-(3-chloro-4-fluorophenyl)-3-methylbutanoic acid?
4-amino-4-(3-chloro-4-fluorophenyl)-3-methylbutanoic acid has a molecular weight of 245.68 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(3-chloro-4-fluorophenyl)-3-methylbutanoic acid is sourced from PubChem (CID 116938196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).