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

C10H11FN2O — CID 55298049

IUPAC4-(1-amino-3-hydroxypropyl)-3-fluorobenzonitrile
SMILESN#Cc1ccc(C(N)CCO)c(F)c1
InChIInChI=1S/C10H11FN2O/c11-9-5-7(6-12)1-2-8(9)10(13)3-4-14/h1-2,5,10,14H,3-4,13H2
InChIKeyCZULMUYYMUPVDU-UHFFFAOYSA-N
MW194.21 g/mol
LogP1.08
Rot. Bonds3

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

4-(1-amino-3-hydroxypropyl)-3-fluorobenzonitrile (PubChem CID 55298049) has the molecular formula C10H11FN2O and a molecular weight of 194.21 g/mol. Its IUPAC name is 4-(1-amino-3-hydroxypropyl)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(1-amino-3-hydroxypropyl)-3-fluorobenzonitrile
PubChem CID55298049
Molecular FormulaC10H11FN2O
Molecular Weight194.21 g/mol
Exact Mass194.09
IUPAC Name4-(1-amino-3-hydroxypropyl)-3-fluorobenzonitrile
SMILESN#Cc1ccc(C(N)CCO)c(F)c1
InChIInChI=1S/C10H11FN2O/c11-9-5-7(6-12)1-2-8(9)10(13)3-4-14/h1-2,5,10,14H,3-4,13H2
InChIKeyCZULMUYYMUPVDU-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

3-(1-amino-3-hydroxypropyl)-4-fluorobenzonitrile
CID 55295827
4-[(1S)-1-amino-3-hydroxypropyl]-3-chlorobenzonitrile
CID 130744262
4-amino-3-[(1S)-1-amino-3-hydroxypropyl]benzonitrile
CID 130699567
3-[(1R)-1-amino-3-hydroxypropyl]-6-fluoro-2-hydroxybenzonitrile
CID 131525644
4-[(1S)-1-amino-3-hydroxypropyl]-3-fluorophenol
CID 55270720
(3S)-3-amino-3-(2,4-difluorophenyl)propan-1-ol;hydrochloride
CID 126963755
2-[(1S)-1-amino-3-hydroxypropyl]-4-fluorobenzonitrile
CID 130648474
3-fluoro-4-(1-hydroxyethyl)benzonitrile
CID 130733695
4-[(1S)-1-amino-3-hydroxypropyl]benzonitrile;hydrochloride
CID 171217708
4-[(1S)-2-chloro-1-hydroxyethyl]-3-fluorobenzonitrile
CID 130621170
4-[1-[(2-ethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile
CID 110028651
3-[(1S)-1,3-diaminopropyl]-4-hydroxybenzonitrile;hydrochloride
CID 171254106

Frequently Asked Questions

What is the IUPAC name of 4-(1-amino-3-hydroxypropyl)-3-fluorobenzonitrile?
The IUPAC name of 4-(1-amino-3-hydroxypropyl)-3-fluorobenzonitrile (CID 55298049) is 4-(1-amino-3-hydroxypropyl)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(1-amino-3-hydroxypropyl)-3-fluorobenzonitrile?
The canonical SMILES for 4-(1-amino-3-hydroxypropyl)-3-fluorobenzonitrile is N#Cc1ccc(C(N)CCO)c(F)c1.
What is the InChIKey of 4-(1-amino-3-hydroxypropyl)-3-fluorobenzonitrile?
The InChIKey is CZULMUYYMUPVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O/c11-9-5-7(6-12)1-2-8(9)10(13)3-4-14/h1-2,5,10,14H,3-4,13H2.
What are the key properties of 4-(1-amino-3-hydroxypropyl)-3-fluorobenzonitrile?
4-(1-amino-3-hydroxypropyl)-3-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 4-(1-amino-3-hydroxypropyl)-3-fluorobenzonitrile is sourced from PubChem (CID 55298049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).