4-amino-3-(3-chloro-2-fluorophenyl)hexanoic acid

C12H15ClFNO2 — CID 114489142

IUPAC4-amino-3-(3-chloro-2-fluorophenyl)hexanoic acid
SMILESCCC(N)C(CC(=O)O)c1cccc(Cl)c1F
InChIInChI=1S/C12H15ClFNO2/c1-2-10(15)8(6-11(16)17)7-4-3-5-9(13)12(7)14/h3-5,8,10H,2,6,15H2,1H3,(H,16,17)
InChIKeyIQCVGSVZMMFLAS-UHFFFAOYSA-N
MW259.71 g/mol
LogP2.77
Rot. Bonds5

About 4-amino-3-(3-chloro-2-fluorophenyl)hexanoic acid

4-amino-3-(3-chloro-2-fluorophenyl)hexanoic acid (PubChem CID 114489142) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is 4-amino-3-(3-chloro-2-fluorophenyl)hexanoic acid.

Molecular Properties

Compound Name4-amino-3-(3-chloro-2-fluorophenyl)hexanoic acid
PubChem CID114489142
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Name4-amino-3-(3-chloro-2-fluorophenyl)hexanoic acid
SMILESCCC(N)C(CC(=O)O)c1cccc(Cl)c1F
InChIInChI=1S/C12H15ClFNO2/c1-2-10(15)8(6-11(16)17)7-4-3-5-9(13)12(7)14/h3-5,8,10H,2,6,15H2,1H3,(H,16,17)
InChIKeyIQCVGSVZMMFLAS-UHFFFAOYSA-N
XLogP2.77
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-amino-3-(3-chloro-2-fluorophenyl)hexanoic 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

4-amino-3-(3-chloro-2-fluorophenyl)pentanoic acid
CID 114489141
4-amino-3-[2-(trifluoromethyl)phenyl]hexanoic acid
CID 66098371
4-amino-3-(2-methoxyphenyl)hexanoic acid
CID 66097523
(3S)-3-acetamido-3-(3-chloro-2-fluorophenyl)propanoic acid
CID 104930292
4-amino-3-(4-chlorophenyl)hexanoic acid
CID 66099214
4-amino-3-(2-cyclopropylphenyl)hexanoic acid
CID 79982337
2-amino-2-(3-chloro-2-fluorophenyl)acetic acid;hydrochloride
CID 175479963
diethyl 2-(3-chloro-2-fluorophenyl)propanedioate
CID 86045257
ethyl 2-amino-3-(3-chloro-2-fluorophenyl)-3-hydroxypropanoate
CID 114488235
3-[3-chloro-2-(fluoromethyl)phenyl]butanoic acid
CID 84694038
2-(3-chloro-2-fluorophenyl)-2-(ethylamino)acetamide
CID 114488098
4-amino-1-(3-chloro-2-fluorophenyl)-5-methylhexan-2-one
CID 102865298

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3-chloro-2-fluorophenyl)hexanoic acid?
The IUPAC name of 4-amino-3-(3-chloro-2-fluorophenyl)hexanoic acid (CID 114489142) is 4-amino-3-(3-chloro-2-fluorophenyl)hexanoic acid.
What is the SMILES notation for 4-amino-3-(3-chloro-2-fluorophenyl)hexanoic acid?
The canonical SMILES for 4-amino-3-(3-chloro-2-fluorophenyl)hexanoic acid is CCC(N)C(CC(=O)O)c1cccc(Cl)c1F.
What is the InChIKey of 4-amino-3-(3-chloro-2-fluorophenyl)hexanoic acid?
The InChIKey is IQCVGSVZMMFLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-2-10(15)8(6-11(16)17)7-4-3-5-9(13)12(7)14/h3-5,8,10H,2,6,15H2,1H3,(H,16,17).
What are the key properties of 4-amino-3-(3-chloro-2-fluorophenyl)hexanoic acid?
4-amino-3-(3-chloro-2-fluorophenyl)hexanoic acid has a molecular weight of 259.71 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3-chloro-2-fluorophenyl)hexanoic acid is sourced from PubChem (CID 114489142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).