1-(3-fluorophenyl)-3-hydroxycyclohexane-1-carbonitrile

C13H14FNO — CID 54491185

IUPAC1-(3-fluorophenyl)-3-hydroxycyclohexane-1-carbonitrile
SMILESN#CC1(c2cccc(F)c2)CCCC(O)C1
InChIInChI=1S/C13H14FNO/c14-11-4-1-3-10(7-11)13(9-15)6-2-5-12(16)8-13/h1,3-4,7,12,16H,2,5-6,8H2
InChIKeyXVVKAWCBRACMQZ-UHFFFAOYSA-N
MW219.26 g/mol
LogP2.52
Rot. Bonds1

About 1-(3-fluorophenyl)-3-hydroxycyclohexane-1-carbonitrile

1-(3-fluorophenyl)-3-hydroxycyclohexane-1-carbonitrile (PubChem CID 54491185) has the molecular formula C13H14FNO and a molecular weight of 219.26 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-hydroxycyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-hydroxycyclohexane-1-carbonitrile
PubChem CID54491185
Molecular FormulaC13H14FNO
Molecular Weight219.26 g/mol
Exact Mass219.11
IUPAC Name1-(3-fluorophenyl)-3-hydroxycyclohexane-1-carbonitrile
SMILESN#CC1(c2cccc(F)c2)CCCC(O)C1
InChIInChI=1S/C13H14FNO/c14-11-4-1-3-10(7-11)13(9-15)6-2-5-12(16)8-13/h1,3-4,7,12,16H,2,5-6,8H2
InChIKeyXVVKAWCBRACMQZ-UHFFFAOYSA-N
XLogP2.52
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-hydroxycyclohexane-1-carbonitrile?
The IUPAC name of 1-(3-fluorophenyl)-3-hydroxycyclohexane-1-carbonitrile (CID 54491185) is 1-(3-fluorophenyl)-3-hydroxycyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(3-fluorophenyl)-3-hydroxycyclohexane-1-carbonitrile?
The canonical SMILES for 1-(3-fluorophenyl)-3-hydroxycyclohexane-1-carbonitrile is N#CC1(c2cccc(F)c2)CCCC(O)C1.
What is the InChIKey of 1-(3-fluorophenyl)-3-hydroxycyclohexane-1-carbonitrile?
The InChIKey is XVVKAWCBRACMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO/c14-11-4-1-3-10(7-11)13(9-15)6-2-5-12(16)8-13/h1,3-4,7,12,16H,2,5-6,8H2.
What are the key properties of 1-(3-fluorophenyl)-3-hydroxycyclohexane-1-carbonitrile?
1-(3-fluorophenyl)-3-hydroxycyclohexane-1-carbonitrile has a molecular weight of 219.26 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-hydroxycyclohexane-1-carbonitrile is sourced from PubChem (CID 54491185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).