3-[(2-fluoro-5-methylphenyl)-hydroxymethyl]benzonitrile

C15H12FNO — CID 113318876

IUPAC3-[(2-fluoro-5-methylphenyl)-hydroxymethyl]benzonitrile
SMILESCc1ccc(F)c(C(O)c2cccc(C#N)c2)c1
InChIInChI=1S/C15H12FNO/c1-10-5-6-14(16)13(7-10)15(18)12-4-2-3-11(8-12)9-17/h2-8,15,18H,1H3
InChIKeyLUGJJLRFHQNRTN-UHFFFAOYSA-N
MW241.27 g/mol
LogP3.09
Rot. Bonds2

About 3-[(2-fluoro-5-methylphenyl)-hydroxymethyl]benzonitrile

3-[(2-fluoro-5-methylphenyl)-hydroxymethyl]benzonitrile (PubChem CID 113318876) has the molecular formula C15H12FNO and a molecular weight of 241.27 g/mol. Its IUPAC name is 3-[(2-fluoro-5-methylphenyl)-hydroxymethyl]benzonitrile.

Molecular Properties

Compound Name3-[(2-fluoro-5-methylphenyl)-hydroxymethyl]benzonitrile
PubChem CID113318876
Molecular FormulaC15H12FNO
Molecular Weight241.27 g/mol
Exact Mass241.09
IUPAC Name3-[(2-fluoro-5-methylphenyl)-hydroxymethyl]benzonitrile
SMILESCc1ccc(F)c(C(O)c2cccc(C#N)c2)c1
InChIInChI=1S/C15H12FNO/c1-10-5-6-14(16)13(7-10)15(18)12-4-2-3-11(8-12)9-17/h2-8,15,18H,1H3
InChIKeyLUGJJLRFHQNRTN-UHFFFAOYSA-N
XLogP3.09
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(difluoromethyl)phenyl]-(2-fluoro-5-methylphenyl)methanol
CID 115527738
[3-(dimethylamino)phenyl]-(2-fluoro-5-methylphenyl)methanol
CID 105094125
(2-fluoro-5-methylphenyl)-[3-(trifluoromethyl)phenyl]methanol
CID 62791138
3-[(R)-(4-chlorophenyl)-hydroxymethyl]benzonitrile
CID 102158004
(2-fluoro-5-methylphenyl)-(3,4,5-trifluorophenyl)methanol
CID 62790310
3-[hydroxy(phenyl)methyl]benzonitrile
CID 19003636
3-[hydroxy-(2-methoxyphenyl)methyl]benzonitrile
CID 115481118
(2,3-difluorophenyl)-(2-fluoro-5-methylphenyl)methanol
CID 63894755
3-[(R)-hydroxy(naphthalen-1-yl)methyl]benzonitrile
CID 102032186
(2-fluoro-4-methylphenyl)-(3-fluorophenyl)methanol
CID 114978479
(2,3-difluoro-4-methylphenyl)-(2-fluoro-5-methylphenyl)methanol
CID 107516130
3-[(2-chloro-4-pyridinyl)-hydroxymethyl]-4-fluorobenzonitrile
CID 88956457

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-5-methylphenyl)-hydroxymethyl]benzonitrile?
The IUPAC name of 3-[(2-fluoro-5-methylphenyl)-hydroxymethyl]benzonitrile (CID 113318876) is 3-[(2-fluoro-5-methylphenyl)-hydroxymethyl]benzonitrile.
What is the SMILES notation for 3-[(2-fluoro-5-methylphenyl)-hydroxymethyl]benzonitrile?
The canonical SMILES for 3-[(2-fluoro-5-methylphenyl)-hydroxymethyl]benzonitrile is Cc1ccc(F)c(C(O)c2cccc(C#N)c2)c1.
What is the InChIKey of 3-[(2-fluoro-5-methylphenyl)-hydroxymethyl]benzonitrile?
The InChIKey is LUGJJLRFHQNRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO/c1-10-5-6-14(16)13(7-10)15(18)12-4-2-3-11(8-12)9-17/h2-8,15,18H,1H3.
What are the key properties of 3-[(2-fluoro-5-methylphenyl)-hydroxymethyl]benzonitrile?
3-[(2-fluoro-5-methylphenyl)-hydroxymethyl]benzonitrile has a molecular weight of 241.27 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-5-methylphenyl)-hydroxymethyl]benzonitrile is sourced from PubChem (CID 113318876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).