3-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzonitrile

C12H15FN2O2 — CID 106158221

IUPAC3-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzonitrile
SMILESCOCC(CCO)Nc1ccc(C#N)cc1F
InChIInChI=1S/C12H15FN2O2/c1-17-8-10(4-5-16)15-12-3-2-9(7-14)6-11(12)13/h2-3,6,10,15-16H,4-5,8H2,1H3
InChIKeyGXCDHMGWJGREII-UHFFFAOYSA-N
MW238.26 g/mol
LogP1.51
Rot. Bonds6

About 3-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzonitrile

3-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzonitrile (PubChem CID 106158221) has the molecular formula C12H15FN2O2 and a molecular weight of 238.26 g/mol. Its IUPAC name is 3-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzonitrile
PubChem CID106158221
Molecular FormulaC12H15FN2O2
Molecular Weight238.26 g/mol
Exact Mass238.11
IUPAC Name3-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzonitrile
SMILESCOCC(CCO)Nc1ccc(C#N)cc1F
InChIInChI=1S/C12H15FN2O2/c1-17-8-10(4-5-16)15-12-3-2-9(7-14)6-11(12)13/h2-3,6,10,15-16H,4-5,8H2,1H3
InChIKeyGXCDHMGWJGREII-UHFFFAOYSA-N
XLogP1.51
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzonitrile
CID 106159598
2-(4-cyano-2-fluoroanilino)-4-methoxybutanoic acid
CID 62478283
3-bromo-5-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzonitrile
CID 106161690
3-fluoro-4-(propan-2-ylamino)benzonitrile
CID 43656980
2-[(4-hydroxy-1-methoxybutan-2-yl)amino]-6-methylsulfanylbenzonitrile
CID 106157703
1-(4-cyano-2-fluorophenyl)-3-(1-methoxypropan-2-yl)thiourea
CID 116509619
2-(4-cyano-2-fluoroanilino)propanoic acid
CID 43656940
3-methoxy-4-(1-methoxybutan-2-ylamino)benzonitrile
CID 104848089
3-fluoro-4-[[(1S)-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethyl]amino]benzonitrile
CID 94824324
3-[4-amino-2-(difluoromethyl)anilino]-4-methoxybutan-1-ol
CID 106153624
2-fluoro-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid
CID 114152202
3-(2-iodo-4-nitroanilino)-4-methoxybutan-1-ol
CID 106157577

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzonitrile?
The IUPAC name of 3-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzonitrile (CID 106158221) is 3-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzonitrile is COCC(CCO)Nc1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzonitrile?
The InChIKey is GXCDHMGWJGREII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2/c1-17-8-10(4-5-16)15-12-3-2-9(7-14)6-11(12)13/h2-3,6,10,15-16H,4-5,8H2,1H3.
What are the key properties of 3-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzonitrile?
3-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzonitrile has a molecular weight of 238.26 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzonitrile is sourced from PubChem (CID 106158221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).