3-fluoro-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzonitrile

C12H14FNO2 — CID 117319522

IUPAC3-fluoro-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzonitrile
SMILESCOc1c(F)cc(C(C)(C)CO)cc1C#N
InChIInChI=1S/C12H14FNO2/c1-12(2,7-15)9-4-8(6-14)11(16-3)10(13)5-9/h4-5,15H,7H2,1-3H3
InChIKeyICUHFKMOTJTUPR-UHFFFAOYSA-N
MW223.25 g/mol
LogP1.98
Rot. Bonds3

About 3-fluoro-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzonitrile

3-fluoro-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzonitrile (PubChem CID 117319522) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is 3-fluoro-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzonitrile.

Molecular Properties

Compound Name3-fluoro-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzonitrile
PubChem CID117319522
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Name3-fluoro-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzonitrile
SMILESCOc1c(F)cc(C(C)(C)CO)cc1C#N
InChIInChI=1S/C12H14FNO2/c1-12(2,7-15)9-4-8(6-14)11(16-3)10(13)5-9/h4-5,15H,7H2,1-3H3
InChIKeyICUHFKMOTJTUPR-UHFFFAOYSA-N
XLogP1.98
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]-2-methylpropan-1-ol
CID 117409979
1,3-difluoro-2-methoxy-5-(2-methylbutan-2-yl)benzene
CID 146480194
2-(4,6-difluoro-2,3-dimethoxyphenyl)-2-methylpropan-1-ol
CID 117367449
5-(2-fluoropropan-2-yl)-2,3-dimethoxybenzonitrile
CID 117319407
2-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]-2-methylpropan-1-ol
CID 117362497
3-fluoro-2-methoxy-5-[2-(methylamino)ethyl]benzonitrile
CID 117297397
2-[1-(3-cyano-5-fluoro-4-methoxyphenyl)cyclopropyl]acetic acid
CID 117375408
2-(3-fluoro-2-methoxy-5-nitrophenyl)-2-methylpropan-1-ol
CID 117359252
2,3-difluoro-5-(2-hydroxypropan-2-yl)benzonitrile
CID 131467093
2-(5-chloro-3-fluoro-2-methoxy-6-methylphenyl)-2-methylpropan-1-ol
CID 117369297
4-hydroxy-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzonitrile
CID 117315555
[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]methanol
CID 84685355

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzonitrile?
The IUPAC name of 3-fluoro-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzonitrile (CID 117319522) is 3-fluoro-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzonitrile.
What is the SMILES notation for 3-fluoro-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzonitrile?
The canonical SMILES for 3-fluoro-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzonitrile is COc1c(F)cc(C(C)(C)CO)cc1C#N.
What is the InChIKey of 3-fluoro-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzonitrile?
The InChIKey is ICUHFKMOTJTUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2/c1-12(2,7-15)9-4-8(6-14)11(16-3)10(13)5-9/h4-5,15H,7H2,1-3H3.
What are the key properties of 3-fluoro-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzonitrile?
3-fluoro-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzonitrile has a molecular weight of 223.25 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzonitrile is sourced from PubChem (CID 117319522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).