3-[(5-fluoro-2-methylphenyl)-hydroxymethyl]oxolane-3-carbonitrile

C13H14FNO2 — CID 114075797

IUPAC3-[(5-fluoro-2-methylphenyl)-hydroxymethyl]oxolane-3-carbonitrile
SMILESCc1ccc(F)cc1C(O)C1(C#N)CCOC1
InChIInChI=1S/C13H14FNO2/c1-9-2-3-10(14)6-11(9)12(16)13(7-15)4-5-17-8-13/h2-3,6,12,16H,4-5,8H2,1H3
InChIKeyITWSTUAHHCDCHQ-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.10
Rot. Bonds2

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

3-[(5-fluoro-2-methylphenyl)-hydroxymethyl]oxolane-3-carbonitrile (PubChem CID 114075797) has the molecular formula C13H14FNO2 and a molecular weight of 235.26 g/mol. Its IUPAC name is 3-[(5-fluoro-2-methylphenyl)-hydroxymethyl]oxolane-3-carbonitrile.

Molecular Properties

Compound Name3-[(5-fluoro-2-methylphenyl)-hydroxymethyl]oxolane-3-carbonitrile
PubChem CID114075797
Molecular FormulaC13H14FNO2
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Name3-[(5-fluoro-2-methylphenyl)-hydroxymethyl]oxolane-3-carbonitrile
SMILESCc1ccc(F)cc1C(O)C1(C#N)CCOC1
InChIInChI=1S/C13H14FNO2/c1-9-2-3-10(14)6-11(9)12(16)13(7-15)4-5-17-8-13/h2-3,6,12,16H,4-5,8H2,1H3
InChIKeyITWSTUAHHCDCHQ-UHFFFAOYSA-N
XLogP2.10
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-chloro-2-fluorophenyl)-hydroxymethyl]oxolane-3-carbonitrile
CID 114867087
3-[(2,3-dimethoxyphenyl)-hydroxymethyl]oxolane-3-carbonitrile
CID 79137320
1-[(2,5-dimethylphenyl)-hydroxymethyl]-4,4-dimethylcyclohexane-1-carbonitrile
CID 79136535
3-[(3-bromo-4-methylphenyl)-hydroxymethyl]oxane-3-carbonitrile
CID 114113357
1-[(2,5-difluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile
CID 79132656
3-[(4-fluoro-2-methylphenyl)methyl]oxolane-3-carbonitrile
CID 114349714
1-[(2,5-difluorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79132900
4-[hydroxy-(2-methoxyphenyl)methyl]oxane-4-carbonitrile
CID 79129672
3-[amino-(2,5-difluorophenyl)methyl]oxetane-3-carbonitrile
CID 116944480
3-[hydroxy-[4-(trifluoromethylsulfanyl)phenyl]methyl]oxolane-3-carbonitrile
CID 79136188
3-[(2,4-dichlorophenyl)-hydroxymethyl]oxane-3-carbonitrile
CID 103715743
3-(5-fluoro-2-methylphenyl)-2,3-dihydroxypropanenitrile
CID 171869759

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2-methylphenyl)-hydroxymethyl]oxolane-3-carbonitrile?
The IUPAC name of 3-[(5-fluoro-2-methylphenyl)-hydroxymethyl]oxolane-3-carbonitrile (CID 114075797) is 3-[(5-fluoro-2-methylphenyl)-hydroxymethyl]oxolane-3-carbonitrile.
What is the SMILES notation for 3-[(5-fluoro-2-methylphenyl)-hydroxymethyl]oxolane-3-carbonitrile?
The canonical SMILES for 3-[(5-fluoro-2-methylphenyl)-hydroxymethyl]oxolane-3-carbonitrile is Cc1ccc(F)cc1C(O)C1(C#N)CCOC1.
What is the InChIKey of 3-[(5-fluoro-2-methylphenyl)-hydroxymethyl]oxolane-3-carbonitrile?
The InChIKey is ITWSTUAHHCDCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2/c1-9-2-3-10(14)6-11(9)12(16)13(7-15)4-5-17-8-13/h2-3,6,12,16H,4-5,8H2,1H3.
What are the key properties of 3-[(5-fluoro-2-methylphenyl)-hydroxymethyl]oxolane-3-carbonitrile?
3-[(5-fluoro-2-methylphenyl)-hydroxymethyl]oxolane-3-carbonitrile has a molecular weight of 235.26 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-2-methylphenyl)-hydroxymethyl]oxolane-3-carbonitrile is sourced from PubChem (CID 114075797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).