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

C27H31F2N — CID 139848488

IUPAC6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESCCCCC1CCC(c2cc(F)c(C3CCc4cc(C#N)ccc4C3)c(F)c2)CC1
InChIInChI=1S/C27H31F2N/c1-2-3-4-18-5-8-20(9-6-18)24-15-25(28)27(26(29)16-24)23-12-11-21-13-19(17-30)7-10-22(21)14-23/h7,10,13,15-16,18,20,23H,2-6,8-9,11-12,14H2,1H3
InChIKeyHXUIVYIBQSEUCA-UHFFFAOYSA-N
MW407.55 g/mol
LogP7.57
Rot. Bonds5

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

6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (PubChem CID 139848488) has the molecular formula C27H31F2N and a molecular weight of 407.55 g/mol. Its IUPAC name is 6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
PubChem CID139848488
Molecular FormulaC27H31F2N
Molecular Weight407.55 g/mol
Exact Mass407.24
IUPAC Name6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESCCCCC1CCC(c2cc(F)c(C3CCc4cc(C#N)ccc4C3)c(F)c2)CC1
InChIInChI=1S/C27H31F2N/c1-2-3-4-18-5-8-20(9-6-18)24-15-25(28)27(26(29)16-24)23-12-11-21-13-19(17-30)7-10-22(21)14-23/h7,10,13,15-16,18,20,23H,2-6,8-9,11-12,14H2,1H3
InChIKeyHXUIVYIBQSEUCA-UHFFFAOYSA-N
XLogP7.57
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.55
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

6-[4-(4-ethylcyclohexyl)-2,6-difluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849828
6-[4-(4-butylcyclohexyl)-2-fluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139847966
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
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
6-(2,6-difluoro-4-hexylphenyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848041
6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849086
6-but-3-enyl-2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849781
2-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-6-propyl-1,2,3,4-tetrahydronaphthalene
CID 139849018
2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7-trifluoro-1,2,3,4-tetrahydronaphthalene
CID 139848083

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The IUPAC name of 6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (CID 139848488) is 6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.
What is the SMILES notation for 6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The canonical SMILES for 6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is CCCCC1CCC(c2cc(F)c(C3CCc4cc(C#N)ccc4C3)c(F)c2)CC1.
What is the InChIKey of 6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The InChIKey is HXUIVYIBQSEUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N/c1-2-3-4-18-5-8-20(9-6-18)24-15-25(28)27(26(29)16-24)23-12-11-21-13-19(17-30)7-10-22(21)14-23/h7,10,13,15-16,18,20,23H,2-6,8-9,11-12,14H2,1H3.
What are the key properties of 6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile has a molecular weight of 407.55 g/mol, XLogP of 7.57, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is sourced from PubChem (CID 139848488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).