4-amino-3-[3-(difluoromethyl)phenyl]pentanoic acid

C12H15F2NO2 — CID 115529886

IUPAC4-amino-3-[3-(difluoromethyl)phenyl]pentanoic acid
SMILESCC(N)C(CC(=O)O)c1cccc(C(F)F)c1
InChIInChI=1S/C12H15F2NO2/c1-7(15)10(6-11(16)17)8-3-2-4-9(5-8)12(13)14/h2-5,7,10,12H,6,15H2,1H3,(H,16,17)
InChIKeyMNMODTXCSMKPDJ-UHFFFAOYSA-N
MW243.25 g/mol
LogP2.53
Rot. Bonds5

About 4-amino-3-[3-(difluoromethyl)phenyl]pentanoic acid

4-amino-3-[3-(difluoromethyl)phenyl]pentanoic acid (PubChem CID 115529886) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is 4-amino-3-[3-(difluoromethyl)phenyl]pentanoic acid.

Molecular Properties

Compound Name4-amino-3-[3-(difluoromethyl)phenyl]pentanoic acid
PubChem CID115529886
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Name4-amino-3-[3-(difluoromethyl)phenyl]pentanoic acid
SMILESCC(N)C(CC(=O)O)c1cccc(C(F)F)c1
InChIInChI=1S/C12H15F2NO2/c1-7(15)10(6-11(16)17)8-3-2-4-9(5-8)12(13)14/h2-5,7,10,12H,6,15H2,1H3,(H,16,17)
InChIKeyMNMODTXCSMKPDJ-UHFFFAOYSA-N
XLogP2.53
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-3-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 66099186
4-amino-3-(3,4-difluorophenyl)pentanoic acid
CID 66097703
2-[3-(difluoromethyl)phenyl]propanoic acid
CID 84669259
4-methyl-3-phenylpentanoic acid
CID 3249521
4-amino-3-(3-chloro-4-methoxyphenyl)pentanoic acid
CID 66098134
4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanoic acid
CID 66097078
4-amino-3-(3-chloro-2-fluorophenyl)pentanoic acid
CID 114489141
(3S)-3-amino-3-[3-bromo-5-(difluoromethyl)phenyl]propanoic acid
CID 130177193
4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]pentanoic acid
CID 113292119
4-amino-4-[3-(1-fluoroethyl)phenyl]butanoic acid
CID 117323405
4-amino-3-(4-cyclopropylphenyl)pentanoic acid
CID 79978502
(2R)-2-amino-2-[3-(difluoromethyl)phenyl]ethanol
CID 66514168

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[3-(difluoromethyl)phenyl]pentanoic acid?
The IUPAC name of 4-amino-3-[3-(difluoromethyl)phenyl]pentanoic acid (CID 115529886) is 4-amino-3-[3-(difluoromethyl)phenyl]pentanoic acid.
What is the SMILES notation for 4-amino-3-[3-(difluoromethyl)phenyl]pentanoic acid?
The canonical SMILES for 4-amino-3-[3-(difluoromethyl)phenyl]pentanoic acid is CC(N)C(CC(=O)O)c1cccc(C(F)F)c1.
What is the InChIKey of 4-amino-3-[3-(difluoromethyl)phenyl]pentanoic acid?
The InChIKey is MNMODTXCSMKPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-7(15)10(6-11(16)17)8-3-2-4-9(5-8)12(13)14/h2-5,7,10,12H,6,15H2,1H3,(H,16,17).
What are the key properties of 4-amino-3-[3-(difluoromethyl)phenyl]pentanoic acid?
4-amino-3-[3-(difluoromethyl)phenyl]pentanoic acid has a molecular weight of 243.25 g/mol, XLogP of 2.53, 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-(difluoromethyl)phenyl]pentanoic acid is sourced from PubChem (CID 115529886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).