3-amino-3-(4-fluoronaphthalen-1-yl)propanoic acid;hydrochloride

C13H13ClFNO2 — CID 91844833

IUPAC3-amino-3-(4-fluoronaphthalen-1-yl)propanoic acid;hydrochloride
SMILESCl.NC(CC(=O)O)c1ccc(F)c2ccccc12
InChIInChI=1S/C13H12FNO2.ClH/c14-11-6-5-10(12(15)7-13(16)17)8-3-1-2-4-9(8)11;/h1-6,12H,7,15H2,(H,16,17);1H
InChIKeyUEXQFINGQDQACH-UHFFFAOYSA-N
MW269.70 g/mol
LogP2.88
Rot. Bonds3

About 3-amino-3-(4-fluoronaphthalen-1-yl)propanoic acid;hydrochloride

3-amino-3-(4-fluoronaphthalen-1-yl)propanoic acid;hydrochloride (PubChem CID 91844833) has the molecular formula C13H13ClFNO2 and a molecular weight of 269.70 g/mol. Its IUPAC name is 3-amino-3-(4-fluoronaphthalen-1-yl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-amino-3-(4-fluoronaphthalen-1-yl)propanoic acid;hydrochloride
PubChem CID91844833
Molecular FormulaC13H13ClFNO2
Molecular Weight269.70 g/mol
Exact Mass269.06
IUPAC Name3-amino-3-(4-fluoronaphthalen-1-yl)propanoic acid;hydrochloride
SMILESCl.NC(CC(=O)O)c1ccc(F)c2ccccc12
InChIInChI=1S/C13H12FNO2.ClH/c14-11-6-5-10(12(15)7-13(16)17)8-3-1-2-4-9(8)11;/h1-6,12H,7,15H2,(H,16,17);1H
InChIKeyUEXQFINGQDQACH-UHFFFAOYSA-N
XLogP2.88
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.70
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-amino-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 55270420
(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanoic acid;hydrochloride
CID 162344141
(3S)-3-amino-3-(3-fluoro-2-methylphenyl)propanoic acid
CID 55272321
(3R)-3-amino-3-(4-amino-2-fluorophenyl)propanoic acid
CID 130625917
(3R)-3-amino-3-(2,3,6-trifluorophenyl)propanoic acid;hydrochloride
CID 162344590
(2S)-2-(4-fluoronaphthalen-1-yl)propanoic acid
CID 86333572
(3R)-3-amino-3-(2-fluoro-3-pyridinyl)propanoic acid
CID 55293106
(3S)-3-amino-3-(5-fluoro-6-methyl-2-pyridinyl)propanoic acid
CID 55271961
(3S)-3-amino-3-(2,3-diaminophenyl)propanoic acid
CID 55268840
methyl 3-(4-fluoronaphthalen-1-yl)butanoate
CID 171372858
(3S)-3-amino-3-(4-fluoro-3-phenylphenyl)propanoic acid
CID 135365867
(4S)-4-amino-4-(4-aminonaphthalen-1-yl)butan-2-one
CID 67865803

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-fluoronaphthalen-1-yl)propanoic acid;hydrochloride?
The IUPAC name of 3-amino-3-(4-fluoronaphthalen-1-yl)propanoic acid;hydrochloride (CID 91844833) is 3-amino-3-(4-fluoronaphthalen-1-yl)propanoic acid;hydrochloride.
What is the SMILES notation for 3-amino-3-(4-fluoronaphthalen-1-yl)propanoic acid;hydrochloride?
The canonical SMILES for 3-amino-3-(4-fluoronaphthalen-1-yl)propanoic acid;hydrochloride is Cl.NC(CC(=O)O)c1ccc(F)c2ccccc12.
What is the InChIKey of 3-amino-3-(4-fluoronaphthalen-1-yl)propanoic acid;hydrochloride?
The InChIKey is UEXQFINGQDQACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO2.ClH/c14-11-6-5-10(12(15)7-13(16)17)8-3-1-2-4-9(8)11;/h1-6,12H,7,15H2,(H,16,17);1H.
What are the key properties of 3-amino-3-(4-fluoronaphthalen-1-yl)propanoic acid;hydrochloride?
3-amino-3-(4-fluoronaphthalen-1-yl)propanoic acid;hydrochloride has a molecular weight of 269.70 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-fluoronaphthalen-1-yl)propanoic acid;hydrochloride is sourced from PubChem (CID 91844833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).