2,3-difluoro-4-[4-[1-(4-heptylcyclohexyl)ethyl]cyclohexyl]benzonitrile

C28H41F2N — CID 19762045

IUPAC2,3-difluoro-4-[4-[1-(4-heptylcyclohexyl)ethyl]cyclohexyl]benzonitrile
SMILESCCCCCCCC1CCC(C(C)C2CCC(c3ccc(C#N)c(F)c3F)CC2)CC1
InChIInChI=1S/C28H41F2N/c1-3-4-5-6-7-8-21-9-11-22(12-10-21)20(2)23-13-15-24(16-14-23)26-18-17-25(19-31)27(29)28(26)30/h17-18,20-24H,3-16H2,1-2H3
InChIKeySSRCWXXNUIDFPE-UHFFFAOYSA-N
MW429.64 g/mol
LogP8.91
Rot. Bonds9

About 2,3-difluoro-4-[4-[1-(4-heptylcyclohexyl)ethyl]cyclohexyl]benzonitrile

2,3-difluoro-4-[4-[1-(4-heptylcyclohexyl)ethyl]cyclohexyl]benzonitrile (PubChem CID 19762045) has the molecular formula C28H41F2N and a molecular weight of 429.64 g/mol. Its IUPAC name is 2,3-difluoro-4-[4-[1-(4-heptylcyclohexyl)ethyl]cyclohexyl]benzonitrile.

Molecular Properties

Compound Name2,3-difluoro-4-[4-[1-(4-heptylcyclohexyl)ethyl]cyclohexyl]benzonitrile
PubChem CID19762045
Molecular FormulaC28H41F2N
Molecular Weight429.64 g/mol
Exact Mass429.32
IUPAC Name2,3-difluoro-4-[4-[1-(4-heptylcyclohexyl)ethyl]cyclohexyl]benzonitrile
SMILESCCCCCCCC1CCC(C(C)C2CCC(c3ccc(C#N)c(F)c3F)CC2)CC1
InChIInChI=1S/C28H41F2N/c1-3-4-5-6-7-8-21-9-11-22(12-10-21)20(2)23-13-15-24(16-14-23)26-18-17-25(19-31)27(29)28(26)30/h17-18,20-24H,3-16H2,1-2H3
InChIKeySSRCWXXNUIDFPE-UHFFFAOYSA-N
XLogP8.91
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.64
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-4-(4-heptylcyclohexyl)benzonitrile
CID 14548534
2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]benzonitrile
CID 14548547
1-ethoxy-2,3-difluoro-4-[4-[1-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 19103586
2,3-difluoro-4-[[4-(4-hexylcyclohexyl)cyclohexyl]methoxy]benzonitrile
CID 18639251
2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene
CID 19103732
2,3-difluoro-1-methoxy-4-(4-pentylcyclohexyl)benzene
CID 53418387
2,3-difluoro-1-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]-4-pentoxybenzene
CID 67896005
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
1-(2,2-difluoroethoxy)-2,3-difluoro-4-(4-pentylcyclohexyl)benzene
CID 162516345
5-(4-hexylcyclohexyl)-2-methoxybenzonitrile
CID 141494604
2-hydroxy-5-(4-nonylcyclohexyl)benzonitrile
CID 141494504
5-(4-decylcyclohexyl)-2-hydroxybenzonitrile
CID 141494598

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[4-[1-(4-heptylcyclohexyl)ethyl]cyclohexyl]benzonitrile?
The IUPAC name of 2,3-difluoro-4-[4-[1-(4-heptylcyclohexyl)ethyl]cyclohexyl]benzonitrile (CID 19762045) is 2,3-difluoro-4-[4-[1-(4-heptylcyclohexyl)ethyl]cyclohexyl]benzonitrile.
What is the SMILES notation for 2,3-difluoro-4-[4-[1-(4-heptylcyclohexyl)ethyl]cyclohexyl]benzonitrile?
The canonical SMILES for 2,3-difluoro-4-[4-[1-(4-heptylcyclohexyl)ethyl]cyclohexyl]benzonitrile is CCCCCCCC1CCC(C(C)C2CCC(c3ccc(C#N)c(F)c3F)CC2)CC1.
What is the InChIKey of 2,3-difluoro-4-[4-[1-(4-heptylcyclohexyl)ethyl]cyclohexyl]benzonitrile?
The InChIKey is SSRCWXXNUIDFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41F2N/c1-3-4-5-6-7-8-21-9-11-22(12-10-21)20(2)23-13-15-24(16-14-23)26-18-17-25(19-31)27(29)28(26)30/h17-18,20-24H,3-16H2,1-2H3.
What are the key properties of 2,3-difluoro-4-[4-[1-(4-heptylcyclohexyl)ethyl]cyclohexyl]benzonitrile?
2,3-difluoro-4-[4-[1-(4-heptylcyclohexyl)ethyl]cyclohexyl]benzonitrile has a molecular weight of 429.64 g/mol, XLogP of 8.91, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[4-[1-(4-heptylcyclohexyl)ethyl]cyclohexyl]benzonitrile is sourced from PubChem (CID 19762045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).