2-[(1S)-1-amino-3-hydroxypropyl]-4-fluorobenzonitrile

C10H11FN2O — CID 130648474

IUPAC2-[(1S)-1-amino-3-hydroxypropyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1[C@@H](N)CCO
InChIInChI=1S/C10H11FN2O/c11-8-2-1-7(6-12)9(5-8)10(13)3-4-14/h1-2,5,10,14H,3-4,13H2/t10-/m0/s1
InChIKeyJGWNAZGJUKVHBZ-JTQLQIEISA-N
MW194.21 g/mol
LogP1.08
Rot. Bonds3

About 2-[(1S)-1-amino-3-hydroxypropyl]-4-fluorobenzonitrile

2-[(1S)-1-amino-3-hydroxypropyl]-4-fluorobenzonitrile (PubChem CID 130648474) has the molecular formula C10H11FN2O and a molecular weight of 194.21 g/mol. Its IUPAC name is 2-[(1S)-1-amino-3-hydroxypropyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(1S)-1-amino-3-hydroxypropyl]-4-fluorobenzonitrile
PubChem CID130648474
Molecular FormulaC10H11FN2O
Molecular Weight194.21 g/mol
Exact Mass194.09
IUPAC Name2-[(1S)-1-amino-3-hydroxypropyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1[C@@H](N)CCO
InChIInChI=1S/C10H11FN2O/c11-8-2-1-7(6-12)9(5-8)10(13)3-4-14/h1-2,5,10,14H,3-4,13H2/t10-/m0/s1
InChIKeyJGWNAZGJUKVHBZ-JTQLQIEISA-N
XLogP1.08
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1S)-1,2-diaminoethyl]-4-fluorobenzonitrile
CID 66516228
(3S)-3-amino-3-(2-chloro-5-fluorophenyl)propan-1-ol;hydrochloride
CID 171224218
(3S)-3-amino-3-(2,4-difluorophenyl)propan-1-ol;hydrochloride
CID 126963755
4-(1-amino-3-hydroxypropyl)-3-fluorobenzonitrile
CID 55298049
3-amino-3-(2-bromo-4-fluorophenyl)propan-1-ol
CID 84706428
(3R)-3-amino-3-(4-fluoro-2-methylphenyl)propan-1-ol
CID 55264636
3-(1-amino-3-hydroxypropyl)-4-fluorobenzonitrile
CID 55295827
2-(1-aminoethyl)-5-fluorobenzonitrile
CID 103845918
2-[(1S)-1-amino-4-hydroxybutyl]benzonitrile
CID 171221617
4-amino-4-(2,5-difluorophenyl)butan-1-ol
CID 116861415
4-[(1R)-1-amino-3-hydroxypropyl]-2-methylbenzonitrile
CID 55270566
3-[(1R)-1-amino-3-hydroxypropyl]-6-fluoro-2-hydroxybenzonitrile
CID 131525644

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-3-hydroxypropyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(1S)-1-amino-3-hydroxypropyl]-4-fluorobenzonitrile (CID 130648474) is 2-[(1S)-1-amino-3-hydroxypropyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(1S)-1-amino-3-hydroxypropyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(1S)-1-amino-3-hydroxypropyl]-4-fluorobenzonitrile is N#Cc1ccc(F)cc1[C@@H](N)CCO.
What is the InChIKey of 2-[(1S)-1-amino-3-hydroxypropyl]-4-fluorobenzonitrile?
The InChIKey is JGWNAZGJUKVHBZ-JTQLQIEISA-N. The full InChI is InChI=1S/C10H11FN2O/c11-8-2-1-7(6-12)9(5-8)10(13)3-4-14/h1-2,5,10,14H,3-4,13H2/t10-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-3-hydroxypropyl]-4-fluorobenzonitrile?
2-[(1S)-1-amino-3-hydroxypropyl]-4-fluorobenzonitrile has a molecular weight of 194.21 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-3-hydroxypropyl]-4-fluorobenzonitrile is sourced from PubChem (CID 130648474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).