2-fluoro-4-(3-hydroxybutylamino)benzonitrile

C11H13FN2O — CID 115367592

IUPAC2-fluoro-4-(3-hydroxybutylamino)benzonitrile
SMILESCC(O)CCNc1ccc(C#N)c(F)c1
InChIInChI=1S/C11H13FN2O/c1-8(15)4-5-14-10-3-2-9(7-13)11(12)6-10/h2-3,6,8,14-15H,4-5H2,1H3
InChIKeyMMBQSNOVIKQPGT-UHFFFAOYSA-N
MW208.24 g/mol
LogP1.88
Rot. Bonds4

About 2-fluoro-4-(3-hydroxybutylamino)benzonitrile

2-fluoro-4-(3-hydroxybutylamino)benzonitrile (PubChem CID 115367592) has the molecular formula C11H13FN2O and a molecular weight of 208.24 g/mol. Its IUPAC name is 2-fluoro-4-(3-hydroxybutylamino)benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-(3-hydroxybutylamino)benzonitrile
PubChem CID115367592
Molecular FormulaC11H13FN2O
Molecular Weight208.24 g/mol
Exact Mass208.10
IUPAC Name2-fluoro-4-(3-hydroxybutylamino)benzonitrile
SMILESCC(O)CCNc1ccc(C#N)c(F)c1
InChIInChI=1S/C11H13FN2O/c1-8(15)4-5-14-10-3-2-9(7-13)11(12)6-10/h2-3,6,8,14-15H,4-5H2,1H3
InChIKeyMMBQSNOVIKQPGT-UHFFFAOYSA-N
XLogP1.88
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-(propylamino)benzonitrile
CID 115366947
N-butan-2-yl-3-(4-cyano-3-fluoroanilino)propanamide
CID 115367391
2-fluoro-4-(3-hydroxybutylamino)benzoic acid
CID 115485505
2-fluoro-4-(3-methylbut-2-enylamino)benzonitrile
CID 106188986
2-amino-5-(4-hydroxypentylamino)benzonitrile
CID 106119857
2-(4-cyano-3-fluoroanilino)acetic acid
CID 127019892
4-(butan-2-ylamino)-2-fluorobenzonitrile
CID 115366955
4-[3-(diethylamino)propylamino]-2-fluorobenzonitrile
CID 113295496
2-(3-hydroxybutylamino)benzonitrile
CID 64910857
4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-fluorobenzonitrile
CID 115367304
4-(3,4-dimethylanilino)-2-fluorobenzonitrile
CID 113295516
N-(4-cyano-3-fluorophenyl)propanamide
CID 130705875

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(3-hydroxybutylamino)benzonitrile?
The IUPAC name of 2-fluoro-4-(3-hydroxybutylamino)benzonitrile (CID 115367592) is 2-fluoro-4-(3-hydroxybutylamino)benzonitrile.
What is the SMILES notation for 2-fluoro-4-(3-hydroxybutylamino)benzonitrile?
The canonical SMILES for 2-fluoro-4-(3-hydroxybutylamino)benzonitrile is CC(O)CCNc1ccc(C#N)c(F)c1.
What is the InChIKey of 2-fluoro-4-(3-hydroxybutylamino)benzonitrile?
The InChIKey is MMBQSNOVIKQPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O/c1-8(15)4-5-14-10-3-2-9(7-13)11(12)6-10/h2-3,6,8,14-15H,4-5H2,1H3.
What are the key properties of 2-fluoro-4-(3-hydroxybutylamino)benzonitrile?
2-fluoro-4-(3-hydroxybutylamino)benzonitrile has a molecular weight of 208.24 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(3-hydroxybutylamino)benzonitrile is sourced from PubChem (CID 115367592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).