4-[4-[3-(4-butylcyclohexyl)propyl]cyclohexyl]-2,6-difluorobenzonitrile

C26H37F2N — CID 139725215

IUPAC4-[4-[3-(4-butylcyclohexyl)propyl]cyclohexyl]-2,6-difluorobenzonitrile
SMILESCCCCC1CCC(CCCC2CCC(c3cc(F)c(C#N)c(F)c3)CC2)CC1
InChIInChI=1S/C26H37F2N/c1-2-3-5-19-8-10-20(11-9-19)6-4-7-21-12-14-22(15-13-21)23-16-25(27)24(18-29)26(28)17-23/h16-17,19-22H,2-15H2,1H3
InChIKeyFGSZWUJITLGZAC-UHFFFAOYSA-N
MW401.59 g/mol
LogP8.28
Rot. Bonds8

About 4-[4-[3-(4-butylcyclohexyl)propyl]cyclohexyl]-2,6-difluorobenzonitrile

4-[4-[3-(4-butylcyclohexyl)propyl]cyclohexyl]-2,6-difluorobenzonitrile (PubChem CID 139725215) has the molecular formula C26H37F2N and a molecular weight of 401.59 g/mol. Its IUPAC name is 4-[4-[3-(4-butylcyclohexyl)propyl]cyclohexyl]-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[3-(4-butylcyclohexyl)propyl]cyclohexyl]-2,6-difluorobenzonitrile
PubChem CID139725215
Molecular FormulaC26H37F2N
Molecular Weight401.59 g/mol
Exact Mass401.29
IUPAC Name4-[4-[3-(4-butylcyclohexyl)propyl]cyclohexyl]-2,6-difluorobenzonitrile
SMILESCCCCC1CCC(CCCC2CCC(c3cc(F)c(C#N)c(F)c3)CC2)CC1
InChIInChI=1S/C26H37F2N/c1-2-3-5-19-8-10-20(11-9-19)6-4-7-21-12-14-22(15-13-21)23-16-25(27)24(18-29)26(28)17-23/h16-17,19-22H,2-15H2,1H3
InChIKeyFGSZWUJITLGZAC-UHFFFAOYSA-N
XLogP8.28
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.59
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,6-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 54532479
2,6-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 20708995
2,6-difluoro-4-[6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
CID 139837260
4-[[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-hydroperoxymethyl]-2,6-difluorobenzonitrile
CID 121324117
4-(3-butylcyclohexyl)-2,6-difluorobenzonitrile
CID 173360724
1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene
CID 139725203
6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849086
4-(4-butylcyclohexyl)-1,2-difluorobenzene
CID 20677031
2,6-difluoro-4-(6-pentyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)benzonitrile
CID 58840013
4-[difluoro-[4-(4-pentylcyclohexyl)phenoxy]methyl]-2,6-difluorobenzonitrile
CID 139812818
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
5-(4-butylcyclohexyl)-1,3-difluoro-2-[2-(4-pentylphenyl)ethynyl]benzene
CID 101164600

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(4-butylcyclohexyl)propyl]cyclohexyl]-2,6-difluorobenzonitrile?
The IUPAC name of 4-[4-[3-(4-butylcyclohexyl)propyl]cyclohexyl]-2,6-difluorobenzonitrile (CID 139725215) is 4-[4-[3-(4-butylcyclohexyl)propyl]cyclohexyl]-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-[4-[3-(4-butylcyclohexyl)propyl]cyclohexyl]-2,6-difluorobenzonitrile?
The canonical SMILES for 4-[4-[3-(4-butylcyclohexyl)propyl]cyclohexyl]-2,6-difluorobenzonitrile is CCCCC1CCC(CCCC2CCC(c3cc(F)c(C#N)c(F)c3)CC2)CC1.
What is the InChIKey of 4-[4-[3-(4-butylcyclohexyl)propyl]cyclohexyl]-2,6-difluorobenzonitrile?
The InChIKey is FGSZWUJITLGZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F2N/c1-2-3-5-19-8-10-20(11-9-19)6-4-7-21-12-14-22(15-13-21)23-16-25(27)24(18-29)26(28)17-23/h16-17,19-22H,2-15H2,1H3.
What are the key properties of 4-[4-[3-(4-butylcyclohexyl)propyl]cyclohexyl]-2,6-difluorobenzonitrile?
4-[4-[3-(4-butylcyclohexyl)propyl]cyclohexyl]-2,6-difluorobenzonitrile has a molecular weight of 401.59 g/mol, XLogP of 8.28, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(4-butylcyclohexyl)propyl]cyclohexyl]-2,6-difluorobenzonitrile is sourced from PubChem (CID 139725215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).