3-fluoro-4-[2-hydroxyethyl(propan-2-yl)amino]benzonitrile

C12H15FN2O — CID 61146675

IUPAC3-fluoro-4-[2-hydroxyethyl(propan-2-yl)amino]benzonitrile
SMILESCC(C)N(CCO)c1ccc(C#N)cc1F
InChIInChI=1S/C12H15FN2O/c1-9(2)15(5-6-16)12-4-3-10(8-14)7-11(12)13/h3-4,7,9,16H,5-6H2,1-2H3
InChIKeyPKENTXKGGRZZOQ-UHFFFAOYSA-N
MW222.26 g/mol
LogP1.90
Rot. Bonds4

About 3-fluoro-4-[2-hydroxyethyl(propan-2-yl)amino]benzonitrile

3-fluoro-4-[2-hydroxyethyl(propan-2-yl)amino]benzonitrile (PubChem CID 61146675) has the molecular formula C12H15FN2O and a molecular weight of 222.26 g/mol. Its IUPAC name is 3-fluoro-4-[2-hydroxyethyl(propan-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[2-hydroxyethyl(propan-2-yl)amino]benzonitrile
PubChem CID61146675
Molecular FormulaC12H15FN2O
Molecular Weight222.26 g/mol
Exact Mass222.12
IUPAC Name3-fluoro-4-[2-hydroxyethyl(propan-2-yl)amino]benzonitrile
SMILESCC(C)N(CCO)c1ccc(C#N)cc1F
InChIInChI=1S/C12H15FN2O/c1-9(2)15(5-6-16)12-4-3-10(8-14)7-11(12)13/h3-4,7,9,16H,5-6H2,1-2H3
InChIKeyPKENTXKGGRZZOQ-UHFFFAOYSA-N
XLogP1.90
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-6-[2-hydroxyethyl(propan-2-yl)amino]benzonitrile
CID 79513656
3-fluoro-4-[2-hydroxypropyl(methyl)amino]benzonitrile
CID 62332966
3-fluoro-4-[2-hydroxyethyl(prop-2-enyl)amino]benzonitrile
CID 115744735
3-fluoro-4-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzonitrile
CID 55004953
4-[(3-aminophenyl)methyl-propan-2-ylamino]-3-fluorobenzonitrile
CID 60874759
3-fluoro-5-[2-hydroxyethyl(propan-2-yl)amino]benzonitrile
CID 102815857
4-[1-cyclopropylethyl(2-methoxyethyl)amino]-3-fluorobenzonitrile
CID 55002927
3-chloro-4-[propan-2-yl(propyl)amino]benzonitrile
CID 63087879
3-[2-fluoro-4-[(1S)-1-hydroxyethyl]-N-propan-2-ylanilino]propanenitrile
CID 63372555
3-bromo-4-[ethyl(propan-2-yl)amino]benzonitrile
CID 82797725
3-fluoro-4-(1-hydroxyethyl)benzonitrile
CID 130733695
4-[cyclobutyl(3-hydroxypropyl)amino]-3-fluorobenzonitrile
CID 102846700

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-hydroxyethyl(propan-2-yl)amino]benzonitrile?
The IUPAC name of 3-fluoro-4-[2-hydroxyethyl(propan-2-yl)amino]benzonitrile (CID 61146675) is 3-fluoro-4-[2-hydroxyethyl(propan-2-yl)amino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[2-hydroxyethyl(propan-2-yl)amino]benzonitrile?
The canonical SMILES for 3-fluoro-4-[2-hydroxyethyl(propan-2-yl)amino]benzonitrile is CC(C)N(CCO)c1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-[2-hydroxyethyl(propan-2-yl)amino]benzonitrile?
The InChIKey is PKENTXKGGRZZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O/c1-9(2)15(5-6-16)12-4-3-10(8-14)7-11(12)13/h3-4,7,9,16H,5-6H2,1-2H3.
What are the key properties of 3-fluoro-4-[2-hydroxyethyl(propan-2-yl)amino]benzonitrile?
3-fluoro-4-[2-hydroxyethyl(propan-2-yl)amino]benzonitrile has a molecular weight of 222.26 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-hydroxyethyl(propan-2-yl)amino]benzonitrile is sourced from PubChem (CID 61146675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).