4-[(1S)-1-amino-3-fluoropropyl]benzonitrile;hydrochloride

C10H12ClFN2 — CID 171217694

IUPAC4-[(1S)-1-amino-3-fluoropropyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc([C@@H](N)CCF)cc1
InChIInChI=1S/C10H11FN2.ClH/c11-6-5-10(13)9-3-1-8(7-12)2-4-9;/h1-4,10H,5-6,13H2;1H/t10-;/m0./s1
InChIKeyZKNKZBPJDTVJOD-PPHPATTJSA-N
MW214.67 g/mol
LogP2.34
Rot. Bonds3

About 4-[(1S)-1-amino-3-fluoropropyl]benzonitrile;hydrochloride

4-[(1S)-1-amino-3-fluoropropyl]benzonitrile;hydrochloride (PubChem CID 171217694) has the molecular formula C10H12ClFN2 and a molecular weight of 214.67 g/mol. Its IUPAC name is 4-[(1S)-1-amino-3-fluoropropyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-1-amino-3-fluoropropyl]benzonitrile;hydrochloride
PubChem CID171217694
Molecular FormulaC10H12ClFN2
Molecular Weight214.67 g/mol
Exact Mass214.07
IUPAC Name4-[(1S)-1-amino-3-fluoropropyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc([C@@H](N)CCF)cc1
InChIInChI=1S/C10H11FN2.ClH/c11-6-5-10(13)9-3-1-8(7-12)2-4-9;/h1-4,10H,5-6,13H2;1H/t10-;/m0./s1
InChIKeyZKNKZBPJDTVJOD-PPHPATTJSA-N
XLogP2.34
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.67
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 171217680
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4-[(1R)-1-amino-3,3-difluoropropyl]benzonitrile
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4-[(1S)-1-amino-3,3,3-trifluoropropyl]benzonitrile
CID 124518543
4-(1-amino-3,3,3-trifluoropropyl)benzonitrile
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CID 171208436
4-(1-amino-2-trimethylsilylethyl)benzonitrile
CID 67325387
4-(1-amino-2,2-difluoroethyl)benzonitrile
CID 130062082
4-(3-amino-4-fluoro-1-methoxybutan-2-yl)benzonitrile
CID 129313442
methyl 3-amino-3-(4-cyanophenyl)propanoate
CID 2769464
(1R)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-amine;hydrochloride
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4-[(1S)-1-amino-3-methylbut-3-enyl]benzonitrile
CID 130817356

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-3-fluoropropyl]benzonitrile;hydrochloride?
The IUPAC name of 4-[(1S)-1-amino-3-fluoropropyl]benzonitrile;hydrochloride (CID 171217694) is 4-[(1S)-1-amino-3-fluoropropyl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[(1S)-1-amino-3-fluoropropyl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[(1S)-1-amino-3-fluoropropyl]benzonitrile;hydrochloride is Cl.N#Cc1ccc([C@@H](N)CCF)cc1.
What is the InChIKey of 4-[(1S)-1-amino-3-fluoropropyl]benzonitrile;hydrochloride?
The InChIKey is ZKNKZBPJDTVJOD-PPHPATTJSA-N. The full InChI is InChI=1S/C10H11FN2.ClH/c11-6-5-10(13)9-3-1-8(7-12)2-4-9;/h1-4,10H,5-6,13H2;1H/t10-;/m0./s1.
What are the key properties of 4-[(1S)-1-amino-3-fluoropropyl]benzonitrile;hydrochloride?
4-[(1S)-1-amino-3-fluoropropyl]benzonitrile;hydrochloride has a molecular weight of 214.67 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-3-fluoropropyl]benzonitrile;hydrochloride is sourced from PubChem (CID 171217694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).