3-[(5-chloro-2-fluorophenyl)-hydroxymethyl]oxolane-3-carbonitrile

C12H11ClFNO2 — CID 114867087

IUPAC3-[(5-chloro-2-fluorophenyl)-hydroxymethyl]oxolane-3-carbonitrile
SMILESN#CC1(C(O)c2cc(Cl)ccc2F)CCOC1
InChIInChI=1S/C12H11ClFNO2/c13-8-1-2-10(14)9(5-8)11(16)12(6-15)3-4-17-7-12/h1-2,5,11,16H,3-4,7H2
InChIKeyNDKMSUGQXIUVAT-UHFFFAOYSA-N
MW255.68 g/mol
LogP2.44
Rot. Bonds2

About 3-[(5-chloro-2-fluorophenyl)-hydroxymethyl]oxolane-3-carbonitrile

3-[(5-chloro-2-fluorophenyl)-hydroxymethyl]oxolane-3-carbonitrile (PubChem CID 114867087) has the molecular formula C12H11ClFNO2 and a molecular weight of 255.68 g/mol. Its IUPAC name is 3-[(5-chloro-2-fluorophenyl)-hydroxymethyl]oxolane-3-carbonitrile.

Molecular Properties

Compound Name3-[(5-chloro-2-fluorophenyl)-hydroxymethyl]oxolane-3-carbonitrile
PubChem CID114867087
Molecular FormulaC12H11ClFNO2
Molecular Weight255.68 g/mol
Exact Mass255.05
IUPAC Name3-[(5-chloro-2-fluorophenyl)-hydroxymethyl]oxolane-3-carbonitrile
SMILESN#CC1(C(O)c2cc(Cl)ccc2F)CCOC1
InChIInChI=1S/C12H11ClFNO2/c13-8-1-2-10(14)9(5-8)11(16)12(6-15)3-4-17-7-12/h1-2,5,11,16H,3-4,7H2
InChIKeyNDKMSUGQXIUVAT-UHFFFAOYSA-N
XLogP2.44
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.68
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,4-dichlorophenyl)-hydroxymethyl]oxane-3-carbonitrile
CID 103715743
3-[(5-fluoro-2-methylphenyl)-hydroxymethyl]oxolane-3-carbonitrile
CID 114075797
1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]cycloheptane-1-carbonitrile
CID 114867052
4-[(4-chloro-3-fluorophenyl)-hydroxymethyl]oxane-4-carbonitrile
CID 79131998
1-[(2,5-dichlorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
CID 114076318
3-[(3,5-dichlorophenyl)-hydroxymethyl]oxane-3-carbonitrile
CID 103715802
1-[(2,5-difluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile
CID 79132656
3-[(2,3-dimethoxyphenyl)-hydroxymethyl]oxolane-3-carbonitrile
CID 79137320
1-[(2,5-difluorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79132900
3-[(3,4-dichlorophenyl)-hydroxymethyl]oxane-3-carbonitrile
CID 113246791
3-[hydroxy-[4-(trifluoromethylsulfanyl)phenyl]methyl]oxolane-3-carbonitrile
CID 79136188
1-[(5-chloro-2-fluorophenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
CID 114867088

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-fluorophenyl)-hydroxymethyl]oxolane-3-carbonitrile?
The IUPAC name of 3-[(5-chloro-2-fluorophenyl)-hydroxymethyl]oxolane-3-carbonitrile (CID 114867087) is 3-[(5-chloro-2-fluorophenyl)-hydroxymethyl]oxolane-3-carbonitrile.
What is the SMILES notation for 3-[(5-chloro-2-fluorophenyl)-hydroxymethyl]oxolane-3-carbonitrile?
The canonical SMILES for 3-[(5-chloro-2-fluorophenyl)-hydroxymethyl]oxolane-3-carbonitrile is N#CC1(C(O)c2cc(Cl)ccc2F)CCOC1.
What is the InChIKey of 3-[(5-chloro-2-fluorophenyl)-hydroxymethyl]oxolane-3-carbonitrile?
The InChIKey is NDKMSUGQXIUVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO2/c13-8-1-2-10(14)9(5-8)11(16)12(6-15)3-4-17-7-12/h1-2,5,11,16H,3-4,7H2.
What are the key properties of 3-[(5-chloro-2-fluorophenyl)-hydroxymethyl]oxolane-3-carbonitrile?
3-[(5-chloro-2-fluorophenyl)-hydroxymethyl]oxolane-3-carbonitrile has a molecular weight of 255.68 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-fluorophenyl)-hydroxymethyl]oxolane-3-carbonitrile is sourced from PubChem (CID 114867087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).