2-[amino-(3-chloro-4-fluorophenyl)methyl]butanoic acid

C11H13ClFNO2 — CID 116945097

IUPAC2-[amino-(3-chloro-4-fluorophenyl)methyl]butanoic acid
SMILESCCC(C(=O)O)C(N)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H13ClFNO2/c1-2-7(11(15)16)10(14)6-3-4-9(13)8(12)5-6/h3-5,7,10H,2,14H2,1H3,(H,15,16)
InChIKeyOCXLTRCLLFMFMP-UHFFFAOYSA-N
MW245.68 g/mol
LogP2.59
Rot. Bonds4

About 2-[amino-(3-chloro-4-fluorophenyl)methyl]butanoic acid

2-[amino-(3-chloro-4-fluorophenyl)methyl]butanoic acid (PubChem CID 116945097) has the molecular formula C11H13ClFNO2 and a molecular weight of 245.68 g/mol. Its IUPAC name is 2-[amino-(3-chloro-4-fluorophenyl)methyl]butanoic acid.

Molecular Properties

Compound Name2-[amino-(3-chloro-4-fluorophenyl)methyl]butanoic acid
PubChem CID116945097
Molecular FormulaC11H13ClFNO2
Molecular Weight245.68 g/mol
Exact Mass245.06
IUPAC Name2-[amino-(3-chloro-4-fluorophenyl)methyl]butanoic acid
SMILESCCC(C(=O)O)C(N)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H13ClFNO2/c1-2-7(11(15)16)10(14)6-3-4-9(13)8(12)5-6/h3-5,7,10H,2,14H2,1H3,(H,15,16)
InChIKeyOCXLTRCLLFMFMP-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

4-amino-4-(3-chloro-4-fluorophenyl)-3-methylbutanoic acid
CID 116938196
(1R,2R)-1-amino-1-(3-chloro-4-fluorophenyl)propan-2-ol
CID 130663904
2-amino-3-(3-chloro-4-fluorophenyl)-3-hydroxypropanoic acid
CID 81155550
2-(3-chloro-4-fluorophenyl)-2-ethoxyacetic acid
CID 83224808
2-(3-chloro-4-fluorophenyl)-2-(diethylamino)acetic acid
CID 81154831
(1R,2S)-1-amino-1-(3-chloro-4-fluorophenyl)propan-2-ol;hydrochloride
CID 171159952
2-[amino(2,3-dihydro-1H-inden-5-yl)methyl]butanoic acid
CID 116945049
ethyl (3S)-3-amino-3-(3-chloro-4-fluorophenyl)-2,2-difluoropropanoate
CID 171246798
1,3-diamino-1-(3-chloro-4-fluorophenyl)propan-2-ol
CID 116942560
ethyl 2-(3-chloro-4-fluorophenyl)-2-hydroxyacetate
CID 81166639
5-amino-4-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)pentanoic acid
CID 76834841
2-[(4-chlorophenyl)-hydroxymethyl]butanoic acid
CID 62396823

Frequently Asked Questions

What is the IUPAC name of 2-[amino-(3-chloro-4-fluorophenyl)methyl]butanoic acid?
The IUPAC name of 2-[amino-(3-chloro-4-fluorophenyl)methyl]butanoic acid (CID 116945097) is 2-[amino-(3-chloro-4-fluorophenyl)methyl]butanoic acid.
What is the SMILES notation for 2-[amino-(3-chloro-4-fluorophenyl)methyl]butanoic acid?
The canonical SMILES for 2-[amino-(3-chloro-4-fluorophenyl)methyl]butanoic acid is CCC(C(=O)O)C(N)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[amino-(3-chloro-4-fluorophenyl)methyl]butanoic acid?
The InChIKey is OCXLTRCLLFMFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO2/c1-2-7(11(15)16)10(14)6-3-4-9(13)8(12)5-6/h3-5,7,10H,2,14H2,1H3,(H,15,16).
What are the key properties of 2-[amino-(3-chloro-4-fluorophenyl)methyl]butanoic acid?
2-[amino-(3-chloro-4-fluorophenyl)methyl]butanoic 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 2-[amino-(3-chloro-4-fluorophenyl)methyl]butanoic acid is sourced from PubChem (CID 116945097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).