3-(1-amino-3-hydroxypropyl)-4-fluorobenzonitrile

C10H11FN2O — CID 55295827

IUPAC3-(1-amino-3-hydroxypropyl)-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(C(N)CCO)c1
InChIInChI=1S/C10H11FN2O/c11-9-2-1-7(6-12)5-8(9)10(13)3-4-14/h1-2,5,10,14H,3-4,13H2
InChIKeySTWIUGPMVXJUCO-UHFFFAOYSA-N
MW194.21 g/mol
LogP1.08
Rot. Bonds3

About 3-(1-amino-3-hydroxypropyl)-4-fluorobenzonitrile

3-(1-amino-3-hydroxypropyl)-4-fluorobenzonitrile (PubChem CID 55295827) has the molecular formula C10H11FN2O and a molecular weight of 194.21 g/mol. Its IUPAC name is 3-(1-amino-3-hydroxypropyl)-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-(1-amino-3-hydroxypropyl)-4-fluorobenzonitrile
PubChem CID55295827
Molecular FormulaC10H11FN2O
Molecular Weight194.21 g/mol
Exact Mass194.09
IUPAC Name3-(1-amino-3-hydroxypropyl)-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(C(N)CCO)c1
InChIInChI=1S/C10H11FN2O/c11-9-2-1-7(6-12)5-8(9)10(13)3-4-14/h1-2,5,10,14H,3-4,13H2
InChIKeySTWIUGPMVXJUCO-UHFFFAOYSA-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

4-(1-amino-3-hydroxypropyl)-3-fluorobenzonitrile
CID 55298049
4-amino-3-[(1S)-1-amino-3-hydroxypropyl]benzonitrile
CID 130699567
3-[(1S)-1-aminopropyl]-4-fluorobenzonitrile
CID 130742147
4-[(1S)-1-amino-3-hydroxypropyl]-3-chlorobenzonitrile
CID 130744262
(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propan-1-ol;hydrochloride
CID 171220171
3-[(1R)-1-amino-3-hydroxypropyl]-6-fluoro-2-hydroxybenzonitrile
CID 131525644
(3R)-3-amino-3-(2-fluoro-5-iodophenyl)propan-1-ol;hydrochloride
CID 171216211
(3R)-3-amino-3-(2-fluoro-5-methylphenyl)propan-1-ol;hydrochloride
CID 171204045
3-[(1S)-1,3-diaminopropyl]-4-hydroxybenzonitrile;hydrochloride
CID 171254106
2-[(1S)-1-amino-3-hydroxypropyl]-4-fluorobenzonitrile
CID 130648474
3-amino-3-(2-fluoro-5-nitrophenyl)propan-1-ol;hydrochloride
CID 170874535
4-[(1S)-1-amino-3-hydroxypropyl]benzonitrile;hydrochloride
CID 171217708

Frequently Asked Questions

What is the IUPAC name of 3-(1-amino-3-hydroxypropyl)-4-fluorobenzonitrile?
The IUPAC name of 3-(1-amino-3-hydroxypropyl)-4-fluorobenzonitrile (CID 55295827) is 3-(1-amino-3-hydroxypropyl)-4-fluorobenzonitrile.
What is the SMILES notation for 3-(1-amino-3-hydroxypropyl)-4-fluorobenzonitrile?
The canonical SMILES for 3-(1-amino-3-hydroxypropyl)-4-fluorobenzonitrile is N#Cc1ccc(F)c(C(N)CCO)c1.
What is the InChIKey of 3-(1-amino-3-hydroxypropyl)-4-fluorobenzonitrile?
The InChIKey is STWIUGPMVXJUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O/c11-9-2-1-7(6-12)5-8(9)10(13)3-4-14/h1-2,5,10,14H,3-4,13H2.
What are the key properties of 3-(1-amino-3-hydroxypropyl)-4-fluorobenzonitrile?
3-(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 3-(1-amino-3-hydroxypropyl)-4-fluorobenzonitrile is sourced from PubChem (CID 55295827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).