2-fluoro-4-[4-(1-methoxypropyl)cyclohexyl]benzonitrile

C17H22FNO — CID 19695371

IUPAC2-fluoro-4-[4-(1-methoxypropyl)cyclohexyl]benzonitrile
SMILESCCC(OC)C1CCC(c2ccc(C#N)c(F)c2)CC1
InChIInChI=1S/C17H22FNO/c1-3-17(20-2)13-6-4-12(5-7-13)14-8-9-15(11-19)16(18)10-14/h8-10,12-13,17H,3-7H2,1-2H3
InChIKeyKDVQBPANCWKPID-UHFFFAOYSA-N
MW275.37 g/mol
LogP4.40
Rot. Bonds4

About 2-fluoro-4-[4-(1-methoxypropyl)cyclohexyl]benzonitrile

2-fluoro-4-[4-(1-methoxypropyl)cyclohexyl]benzonitrile (PubChem CID 19695371) has the molecular formula C17H22FNO and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-fluoro-4-[4-(1-methoxypropyl)cyclohexyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[4-(1-methoxypropyl)cyclohexyl]benzonitrile
PubChem CID19695371
Molecular FormulaC17H22FNO
Molecular Weight275.37 g/mol
Exact Mass275.17
IUPAC Name2-fluoro-4-[4-(1-methoxypropyl)cyclohexyl]benzonitrile
SMILESCCC(OC)C1CCC(c2ccc(C#N)c(F)c2)CC1
InChIInChI=1S/C17H22FNO/c1-3-17(20-2)13-6-4-12(5-7-13)14-8-9-15(11-19)16(18)10-14/h8-10,12-13,17H,3-7H2,1-2H3
InChIKeyKDVQBPANCWKPID-UHFFFAOYSA-N
XLogP4.40
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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

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Related Compounds

2-fluoro-4-(4-fluorocyclohexyl)benzonitrile
CID 18344277
2-fluoro-4-[4-(1-methoxypropyl)cyclohexyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene
CID 70305889
2-fluoro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile
CID 58699021
2-fluoro-4-(4-hex-1-enylcyclohexyl)benzonitrile
CID 54394190
2-fluoro-4-[4-[(E)-4-fluorobut-2-enyl]cyclohexyl]benzonitrile
CID 67590309
2-[4-[4-(4-cyano-3-fluorophenyl)cyclohexyl]cyclohexyl]but-3-enoic acid
CID 67844128
2-fluoro-4-[6-(4-propylcyclohexyl)naphthalen-2-yl]benzonitrile
CID 20603170
4-[(2R,4aR,6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile
CID 20809567
2-fluoro-4-[4-[2-[4-[(E)-3-fluoroprop-2-enyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile
CID 67859298
2-fluoro-4-(9-heptyl-6-silaspiro[5.5]undecan-3-yl)benzonitrile
CID 139675581
4-[5-(4-ethylcyclohexyl)-2-pyridinyl]-2-fluorobenzonitrile
CID 139818205
2-fluoro-4-[4-[4-(4-prop-2-enylcyclohexyl)butyl]cyclohexyl]benzonitrile
CID 67748222

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-(1-methoxypropyl)cyclohexyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[4-(1-methoxypropyl)cyclohexyl]benzonitrile (CID 19695371) is 2-fluoro-4-[4-(1-methoxypropyl)cyclohexyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[4-(1-methoxypropyl)cyclohexyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[4-(1-methoxypropyl)cyclohexyl]benzonitrile is CCC(OC)C1CCC(c2ccc(C#N)c(F)c2)CC1.
What is the InChIKey of 2-fluoro-4-[4-(1-methoxypropyl)cyclohexyl]benzonitrile?
The InChIKey is KDVQBPANCWKPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO/c1-3-17(20-2)13-6-4-12(5-7-13)14-8-9-15(11-19)16(18)10-14/h8-10,12-13,17H,3-7H2,1-2H3.
What are the key properties of 2-fluoro-4-[4-(1-methoxypropyl)cyclohexyl]benzonitrile?
2-fluoro-4-[4-(1-methoxypropyl)cyclohexyl]benzonitrile has a molecular weight of 275.37 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-(1-methoxypropyl)cyclohexyl]benzonitrile is sourced from PubChem (CID 19695371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).