4-[(3,3-dimethylcyclohexen-1-yl)-hydroxymethyl]-2-fluorobenzonitrile

C16H18FNO — CID 54760661

IUPAC4-[(3,3-dimethylcyclohexen-1-yl)-hydroxymethyl]-2-fluorobenzonitrile
SMILESCC1(C)C=C(C(O)c2ccc(C#N)c(F)c2)CCC1
InChIInChI=1S/C16H18FNO/c1-16(2)7-3-4-12(9-16)15(19)11-5-6-13(10-18)14(17)8-11/h5-6,8-9,15,19H,3-4,7H2,1-2H3
InChIKeyZGNFXQDNSLJSQC-UHFFFAOYSA-N
MW259.32 g/mol
LogP3.87
Rot. Bonds2

About 4-[(3,3-dimethylcyclohexen-1-yl)-hydroxymethyl]-2-fluorobenzonitrile

4-[(3,3-dimethylcyclohexen-1-yl)-hydroxymethyl]-2-fluorobenzonitrile (PubChem CID 54760661) has the molecular formula C16H18FNO and a molecular weight of 259.32 g/mol. Its IUPAC name is 4-[(3,3-dimethylcyclohexen-1-yl)-hydroxymethyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(3,3-dimethylcyclohexen-1-yl)-hydroxymethyl]-2-fluorobenzonitrile
PubChem CID54760661
Molecular FormulaC16H18FNO
Molecular Weight259.32 g/mol
Exact Mass259.14
IUPAC Name4-[(3,3-dimethylcyclohexen-1-yl)-hydroxymethyl]-2-fluorobenzonitrile
SMILESCC1(C)C=C(C(O)c2ccc(C#N)c(F)c2)CCC1
InChIInChI=1S/C16H18FNO/c1-16(2)7-3-4-12(9-16)15(19)11-5-6-13(10-18)14(17)8-11/h5-6,8-9,15,19H,3-4,7H2,1-2H3
InChIKeyZGNFXQDNSLJSQC-UHFFFAOYSA-N
XLogP3.87
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-dimethylcyclohexen-1-yl)-hydroxymethyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[(3,3-dimethylcyclohexen-1-yl)-hydroxymethyl]-2-fluorobenzonitrile (CID 54760661) is 4-[(3,3-dimethylcyclohexen-1-yl)-hydroxymethyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[(3,3-dimethylcyclohexen-1-yl)-hydroxymethyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[(3,3-dimethylcyclohexen-1-yl)-hydroxymethyl]-2-fluorobenzonitrile is CC1(C)C=C(C(O)c2ccc(C#N)c(F)c2)CCC1.
What is the InChIKey of 4-[(3,3-dimethylcyclohexen-1-yl)-hydroxymethyl]-2-fluorobenzonitrile?
The InChIKey is ZGNFXQDNSLJSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO/c1-16(2)7-3-4-12(9-16)15(19)11-5-6-13(10-18)14(17)8-11/h5-6,8-9,15,19H,3-4,7H2,1-2H3.
What are the key properties of 4-[(3,3-dimethylcyclohexen-1-yl)-hydroxymethyl]-2-fluorobenzonitrile?
4-[(3,3-dimethylcyclohexen-1-yl)-hydroxymethyl]-2-fluorobenzonitrile has a molecular weight of 259.32 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-dimethylcyclohexen-1-yl)-hydroxymethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 54760661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).