4-(3-butylcyclohexyl)-2,6-difluorobenzonitrile

C17H21F2N — CID 173360724

IUPAC4-(3-butylcyclohexyl)-2,6-difluorobenzonitrile
SMILESCCCCC1CCCC(c2cc(F)c(C#N)c(F)c2)C1
InChIInChI=1S/C17H21F2N/c1-2-3-5-12-6-4-7-13(8-12)14-9-16(18)15(11-20)17(19)10-14/h9-10,12-13H,2-8H2,1H3
InChIKeyYKFBWIIEISRGBD-UHFFFAOYSA-N
MW277.36 g/mol
LogP5.30
Rot. Bonds4

About 4-(3-butylcyclohexyl)-2,6-difluorobenzonitrile

4-(3-butylcyclohexyl)-2,6-difluorobenzonitrile (PubChem CID 173360724) has the molecular formula C17H21F2N and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-(3-butylcyclohexyl)-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-(3-butylcyclohexyl)-2,6-difluorobenzonitrile
PubChem CID173360724
Molecular FormulaC17H21F2N
Molecular Weight277.36 g/mol
Exact Mass277.16
IUPAC Name4-(3-butylcyclohexyl)-2,6-difluorobenzonitrile
SMILESCCCCC1CCCC(c2cc(F)c(C#N)c(F)c2)C1
InChIInChI=1S/C17H21F2N/c1-2-3-5-12-6-4-7-13(8-12)14-9-16(18)15(11-20)17(19)10-14/h9-10,12-13H,2-8H2,1H3
InChIKeyYKFBWIIEISRGBD-UHFFFAOYSA-N
XLogP5.30
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.36
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-(3-butylcyclohexyl)-2,6-difluorobenzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

4-[4-[3-(4-butylcyclohexyl)propyl]cyclohexyl]-2,6-difluorobenzonitrile
CID 139725215
2,6-difluoro-4-[6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
CID 139837260
2,6-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 54532479
2,6-difluoro-4-(1,1,3-trideuterio-6-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-2-yl)benzonitrile
CID 58839980
2,6-difluoro-4-(6-pentyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)benzonitrile
CID 58840013
2,6-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 20708995
4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2,6-difluorobenzonitrile
CID 22382978
4-[[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-hydroperoxymethyl]-2,6-difluorobenzonitrile
CID 121324117
4-[(2R,4aR,6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile
CID 20809567
6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849086
6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139865307
2,6-difluoro-4-[5-(4-octylcyclohexyl)-1,3-dioxan-2-yl]benzonitrile
CID 54568073

Frequently Asked Questions

What is the IUPAC name of 4-(3-butylcyclohexyl)-2,6-difluorobenzonitrile?
The IUPAC name of 4-(3-butylcyclohexyl)-2,6-difluorobenzonitrile (CID 173360724) is 4-(3-butylcyclohexyl)-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-(3-butylcyclohexyl)-2,6-difluorobenzonitrile?
The canonical SMILES for 4-(3-butylcyclohexyl)-2,6-difluorobenzonitrile is CCCCC1CCCC(c2cc(F)c(C#N)c(F)c2)C1.
What is the InChIKey of 4-(3-butylcyclohexyl)-2,6-difluorobenzonitrile?
The InChIKey is YKFBWIIEISRGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N/c1-2-3-5-12-6-4-7-13(8-12)14-9-16(18)15(11-20)17(19)10-14/h9-10,12-13H,2-8H2,1H3.
What are the key properties of 4-(3-butylcyclohexyl)-2,6-difluorobenzonitrile?
4-(3-butylcyclohexyl)-2,6-difluorobenzonitrile has a molecular weight of 277.36 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-butylcyclohexyl)-2,6-difluorobenzonitrile is sourced from PubChem (CID 173360724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).