3-fluoro-6-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

C26H29F2N — CID 139848490

IUPAC3-fluoro-6-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESCCCC1CCC(c2ccc(C3CCc4cc(C#N)c(F)cc4C3)c(F)c2)CC1
InChIInChI=1S/C26H29F2N/c1-2-3-17-4-6-18(7-5-17)20-10-11-24(26(28)14-20)21-9-8-19-12-23(16-29)25(27)15-22(19)13-21/h10-12,14-15,17-18,21H,2-9,13H2,1H3
InChIKeyRTLSPJCOHJZTDM-UHFFFAOYSA-N
MW393.52 g/mol
LogP7.18
Rot. Bonds4

About 3-fluoro-6-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

3-fluoro-6-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (PubChem CID 139848490) has the molecular formula C26H29F2N and a molecular weight of 393.52 g/mol. Its IUPAC name is 3-fluoro-6-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name3-fluoro-6-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
PubChem CID139848490
Molecular FormulaC26H29F2N
Molecular Weight393.52 g/mol
Exact Mass393.23
IUPAC Name3-fluoro-6-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESCCCC1CCC(c2ccc(C3CCc4cc(C#N)c(F)cc4C3)c(F)c2)CC1
InChIInChI=1S/C26H29F2N/c1-2-3-17-4-6-18(7-5-17)20-10-11-24(26(28)14-20)21-9-8-19-12-23(16-29)25(27)15-22(19)13-21/h10-12,14-15,17-18,21H,2-9,13H2,1H3
InChIKeyRTLSPJCOHJZTDM-UHFFFAOYSA-N
XLogP7.18
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.52
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-[4-(4-butylcyclohexyl)-2-fluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139847966
6-(4-ethyl-2-fluorophenyl)-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849176
1,3-difluoro-6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849548
6-[4-(4-ethylcyclohexyl)-2,6-difluorophenyl]-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848700
7-fluoro-2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139848525
6-but-2-enoxy-2-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139848843
6-ethyl-2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849224
2,5-difluoro-4-(7-propyl-1,2,3,4,5,6,7,8-octahydrophenanthren-2-yl)benzonitrile
CID 22045336
2-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-7-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139848253
1-fluoro-6-[4-(4-propylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848414
2-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-6-pent-3-enoxy-1,2,3,4-tetrahydronaphthalene
CID 139849045
5,6-difluoro-2-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849831

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The IUPAC name of 3-fluoro-6-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (CID 139848490) is 3-fluoro-6-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.
What is the SMILES notation for 3-fluoro-6-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The canonical SMILES for 3-fluoro-6-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is CCCC1CCC(c2ccc(C3CCc4cc(C#N)c(F)cc4C3)c(F)c2)CC1.
What is the InChIKey of 3-fluoro-6-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The InChIKey is RTLSPJCOHJZTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N/c1-2-3-17-4-6-18(7-5-17)20-10-11-24(26(28)14-20)21-9-8-19-12-23(16-29)25(27)15-22(19)13-21/h10-12,14-15,17-18,21H,2-9,13H2,1H3.
What are the key properties of 3-fluoro-6-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
3-fluoro-6-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile has a molecular weight of 393.52 g/mol, XLogP of 7.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is sourced from PubChem (CID 139848490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).