6-[4-(4-ethylcyclohexyl)-2,6-difluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

C25H27F2N — CID 139849828

IUPAC6-[4-(4-ethylcyclohexyl)-2,6-difluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESCCC1CCC(c2cc(F)c(C3CCc4cc(C#N)ccc4C3)c(F)c2)CC1
InChIInChI=1S/C25H27F2N/c1-2-16-3-6-18(7-4-16)22-13-23(26)25(24(27)14-22)21-10-9-19-11-17(15-28)5-8-20(19)12-21/h5,8,11,13-14,16,18,21H,2-4,6-7,9-10,12H2,1H3
InChIKeyWLLGAPNFTRFFHB-UHFFFAOYSA-N
MW379.49 g/mol
LogP6.79
Rot. Bonds3

About 6-[4-(4-ethylcyclohexyl)-2,6-difluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

6-[4-(4-ethylcyclohexyl)-2,6-difluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (PubChem CID 139849828) has the molecular formula C25H27F2N and a molecular weight of 379.49 g/mol. Its IUPAC name is 6-[4-(4-ethylcyclohexyl)-2,6-difluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name6-[4-(4-ethylcyclohexyl)-2,6-difluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
PubChem CID139849828
Molecular FormulaC25H27F2N
Molecular Weight379.49 g/mol
Exact Mass379.21
IUPAC Name6-[4-(4-ethylcyclohexyl)-2,6-difluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESCCC1CCC(c2cc(F)c(C3CCc4cc(C#N)ccc4C3)c(F)c2)CC1
InChIInChI=1S/C25H27F2N/c1-2-16-3-6-18(7-4-16)22-13-23(26)25(24(27)14-22)21-10-9-19-11-17(15-28)5-8-20(19)12-21/h5,8,11,13-14,16,18,21H,2-4,6-7,9-10,12H2,1H3
InChIKeyWLLGAPNFTRFFHB-UHFFFAOYSA-N
XLogP6.79
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.49
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848488
6-[4-(4-ethylcyclohexyl)-2,6-difluorophenyl]-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848700
6-[4-(4-butylcyclohexyl)-2-fluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139847966
6-(2,6-difluoro-4-hexylphenyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848041
2-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-6-propyl-1,2,3,4-tetrahydronaphthalene
CID 139849018
2-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-6-ethoxy-1,2,3,4-tetrahydronaphthalene
CID 139847867
2-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-6-propoxy-1,2,3,4-tetrahydronaphthalene
CID 139848448
6-butyl-2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849747
2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-6-pentyl-1,2,3,4-tetrahydronaphthalene
CID 139849248
2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-pentoxy-1,2,3,4-tetrahydronaphthalene
CID 139848959
2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene
CID 139848699
2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-propoxy-1,2,3,4-tetrahydronaphthalene
CID 139848399

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-ethylcyclohexyl)-2,6-difluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The IUPAC name of 6-[4-(4-ethylcyclohexyl)-2,6-difluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (CID 139849828) is 6-[4-(4-ethylcyclohexyl)-2,6-difluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.
What is the SMILES notation for 6-[4-(4-ethylcyclohexyl)-2,6-difluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The canonical SMILES for 6-[4-(4-ethylcyclohexyl)-2,6-difluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is CCC1CCC(c2cc(F)c(C3CCc4cc(C#N)ccc4C3)c(F)c2)CC1.
What is the InChIKey of 6-[4-(4-ethylcyclohexyl)-2,6-difluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The InChIKey is WLLGAPNFTRFFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N/c1-2-16-3-6-18(7-4-16)22-13-23(26)25(24(27)14-22)21-10-9-19-11-17(15-28)5-8-20(19)12-21/h5,8,11,13-14,16,18,21H,2-4,6-7,9-10,12H2,1H3.
What are the key properties of 6-[4-(4-ethylcyclohexyl)-2,6-difluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
6-[4-(4-ethylcyclohexyl)-2,6-difluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile has a molecular weight of 379.49 g/mol, XLogP of 6.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-ethylcyclohexyl)-2,6-difluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is sourced from PubChem (CID 139849828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).