6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

C27H29F4N — CID 139849086

IUPAC6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESCCCCC1CCC(c2cc(F)c(C3CCc4c(cc(F)c(C#N)c4F)C3)c(F)c2)CC1
InChIInChI=1S/C27H29F4N/c1-2-3-4-16-5-7-17(8-6-16)19-12-24(29)26(25(30)13-19)18-9-10-21-20(11-18)14-23(28)22(15-32)27(21)31/h12-14,16-18H,2-11H2,1H3
InChIKeyQAVVZARLWGCEBR-UHFFFAOYSA-N
MW443.53 g/mol
LogP7.85
Rot. Bonds5

About 6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (PubChem CID 139849086) has the molecular formula C27H29F4N and a molecular weight of 443.53 g/mol. Its IUPAC name is 6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
PubChem CID139849086
Molecular FormulaC27H29F4N
Molecular Weight443.53 g/mol
Exact Mass443.22
IUPAC Name6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESCCCCC1CCC(c2cc(F)c(C3CCc4c(cc(F)c(C#N)c4F)C3)c(F)c2)CC1
InChIInChI=1S/C27H29F4N/c1-2-3-4-16-5-7-17(8-6-16)19-12-24(29)26(25(30)13-19)18-9-10-21-20(11-18)14-23(28)22(15-32)27(21)31/h12-14,16-18H,2-11H2,1H3
InChIKeyQAVVZARLWGCEBR-UHFFFAOYSA-N
XLogP7.85
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile with MolForge

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Related Compounds

2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7-trifluoro-1,2,3,4-tetrahydronaphthalene
CID 139848083
1,3-difluoro-6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849548
6-(2,6-difluoro-4-pentylphenyl)-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849819
4-[4-[3-(4-butylcyclohexyl)propyl]cyclohexyl]-2,6-difluorobenzonitrile
CID 139725215
6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848488
2-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-5,6-difluoro-1,2,3,4-tetrahydronaphthalene
CID 139849095
6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139865307
6-[4-(4-ethylcyclohexyl)-2,6-difluorophenyl]-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848700
2-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139848787
6-(4-ethylphenyl)-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848534
2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-propoxy-1,2,3,4-tetrahydronaphthalene
CID 139848399
2,6-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 54532479

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The IUPAC name of 6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (CID 139849086) is 6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.
What is the SMILES notation for 6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The canonical SMILES for 6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is CCCCC1CCC(c2cc(F)c(C3CCc4c(cc(F)c(C#N)c4F)C3)c(F)c2)CC1.
What is the InChIKey of 6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The InChIKey is QAVVZARLWGCEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N/c1-2-3-4-16-5-7-17(8-6-16)19-12-24(29)26(25(30)13-19)18-9-10-21-20(11-18)14-23(28)22(15-32)27(21)31/h12-14,16-18H,2-11H2,1H3.
What are the key properties of 6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile has a molecular weight of 443.53 g/mol, XLogP of 7.85, 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]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is sourced from PubChem (CID 139849086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).