2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]benzonitrile

C17H22FNO — CID 18702630

IUPAC2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]benzonitrile
SMILESCOCCCC1CCC(c2ccc(C#N)c(F)c2)CC1
InChIInChI=1S/C17H22FNO/c1-20-10-2-3-13-4-6-14(7-5-13)15-8-9-16(12-19)17(18)11-15/h8-9,11,13-14H,2-7,10H2,1H3
InChIKeyZZTYDSMNQNLWBU-UHFFFAOYSA-N
MW275.37 g/mol
LogP4.40
Rot. Bonds5

About 2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]benzonitrile

2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]benzonitrile (PubChem CID 18702630) has the molecular formula C17H22FNO and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]benzonitrile
PubChem CID18702630
Molecular FormulaC17H22FNO
Molecular Weight275.37 g/mol
Exact Mass275.17
IUPAC Name2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]benzonitrile
SMILESCOCCCC1CCC(c2ccc(C#N)c(F)c2)CC1
InChIInChI=1S/C17H22FNO/c1-20-10-2-3-13-4-6-14(7-5-13)15-8-9-16(12-19)17(18)11-15/h8-9,11,13-14H,2-7,10H2,1H3
InChIKeyZZTYDSMNQNLWBU-UHFFFAOYSA-N
XLogP4.40
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]benzonitrile (CID 18702630) is 2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]benzonitrile is COCCCC1CCC(c2ccc(C#N)c(F)c2)CC1.
What is the InChIKey of 2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]benzonitrile?
The InChIKey is ZZTYDSMNQNLWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO/c1-20-10-2-3-13-4-6-14(7-5-13)15-8-9-16(12-19)17(18)11-15/h8-9,11,13-14H,2-7,10H2,1H3.
What are the key properties of 2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]benzonitrile?
2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]benzonitrile has a molecular weight of 275.37 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]benzonitrile is sourced from PubChem (CID 18702630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).