1-[1-(2-fluorophenyl)-1-hydroxypropyl]cycloheptane-1-carbonitrile

C17H22FNO — CID 115997291

IUPAC1-[1-(2-fluorophenyl)-1-hydroxypropyl]cycloheptane-1-carbonitrile
SMILESCCC(O)(c1ccccc1F)C1(C#N)CCCCCC1
InChIInChI=1S/C17H22FNO/c1-2-17(20,14-9-5-6-10-15(14)18)16(13-19)11-7-3-4-8-12-16/h5-6,9-10,20H,2-4,7-8,11-12H2,1H3
InChIKeyHNKJFUPPEFRPSZ-UHFFFAOYSA-N
MW275.37 g/mol
LogP4.29
Rot. Bonds3

About 1-[1-(2-fluorophenyl)-1-hydroxypropyl]cycloheptane-1-carbonitrile

1-[1-(2-fluorophenyl)-1-hydroxypropyl]cycloheptane-1-carbonitrile (PubChem CID 115997291) has the molecular formula C17H22FNO and a molecular weight of 275.37 g/mol. Its IUPAC name is 1-[1-(2-fluorophenyl)-1-hydroxypropyl]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-[1-(2-fluorophenyl)-1-hydroxypropyl]cycloheptane-1-carbonitrile
PubChem CID115997291
Molecular FormulaC17H22FNO
Molecular Weight275.37 g/mol
Exact Mass275.17
IUPAC Name1-[1-(2-fluorophenyl)-1-hydroxypropyl]cycloheptane-1-carbonitrile
SMILESCCC(O)(c1ccccc1F)C1(C#N)CCCCCC1
InChIInChI=1S/C17H22FNO/c1-2-17(20,14-9-5-6-10-15(14)18)16(13-19)11-7-3-4-8-12-16/h5-6,9-10,20H,2-4,7-8,11-12H2,1H3
InChIKeyHNKJFUPPEFRPSZ-UHFFFAOYSA-N
XLogP4.29
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[1-(2-fluorophenyl)-1-hydroxypropyl]cycloheptane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluorophenyl)-1-hydroxypropyl]cycloheptane-1-carbonitrile?
The IUPAC name of 1-[1-(2-fluorophenyl)-1-hydroxypropyl]cycloheptane-1-carbonitrile (CID 115997291) is 1-[1-(2-fluorophenyl)-1-hydroxypropyl]cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-[1-(2-fluorophenyl)-1-hydroxypropyl]cycloheptane-1-carbonitrile?
The canonical SMILES for 1-[1-(2-fluorophenyl)-1-hydroxypropyl]cycloheptane-1-carbonitrile is CCC(O)(c1ccccc1F)C1(C#N)CCCCCC1.
What is the InChIKey of 1-[1-(2-fluorophenyl)-1-hydroxypropyl]cycloheptane-1-carbonitrile?
The InChIKey is HNKJFUPPEFRPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO/c1-2-17(20,14-9-5-6-10-15(14)18)16(13-19)11-7-3-4-8-12-16/h5-6,9-10,20H,2-4,7-8,11-12H2,1H3.
What are the key properties of 1-[1-(2-fluorophenyl)-1-hydroxypropyl]cycloheptane-1-carbonitrile?
1-[1-(2-fluorophenyl)-1-hydroxypropyl]cycloheptane-1-carbonitrile has a molecular weight of 275.37 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluorophenyl)-1-hydroxypropyl]cycloheptane-1-carbonitrile is sourced from PubChem (CID 115997291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).