4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2,6-difluorobenzonitrile

C19H23F2N — CID 22382978

IUPAC4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2,6-difluorobenzonitrile
SMILESCCC1CCC2CC(c3cc(F)c(C#N)c(F)c3)CCC2C1
InChIInChI=1S/C19H23F2N/c1-2-12-3-4-14-8-15(6-5-13(14)7-12)16-9-18(20)17(11-22)19(21)10-16/h9-10,12-15H,2-8H2,1H3
InChIKeyJESKIXVDHXUBHJ-UHFFFAOYSA-N
MW303.40 g/mol
LogP5.55
Rot. Bonds2

About 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2,6-difluorobenzonitrile

4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2,6-difluorobenzonitrile (PubChem CID 22382978) has the molecular formula C19H23F2N and a molecular weight of 303.40 g/mol. Its IUPAC name is 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2,6-difluorobenzonitrile
PubChem CID22382978
Molecular FormulaC19H23F2N
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2,6-difluorobenzonitrile
SMILESCCC1CCC2CC(c3cc(F)c(C#N)c(F)c3)CCC2C1
InChIInChI=1S/C19H23F2N/c1-2-12-3-4-14-8-15(6-5-13(14)7-12)16-9-18(20)17(11-22)19(21)10-16/h9-10,12-15H,2-8H2,1H3
InChIKeyJESKIXVDHXUBHJ-UHFFFAOYSA-N
XLogP5.55
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.40
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,6-difluoro-4-[6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
CID 139837260
4-[6-[(E)-but-2-enoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2,6-difluorobenzonitrile
CID 139865096
4-[4-[3-(4-butylcyclohexyl)propyl]cyclohexyl]-2,6-difluorobenzonitrile
CID 139725215
7-chloro-3-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,6-difluoronaphthalene
CID 22384779
2,6-difluoro-4-(1,1,3-trideuterio-6-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-2-yl)benzonitrile
CID 58839980
2,6-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 20708995
(4aR,6R,8aR)-2-ethyl-6-(3-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809252
4-[(2R,4aR,6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile
CID 20809567
(4-cyano-3,5-difluorophenyl) (2R,4aS,10aR)-7-ethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carboxylate
CID 21032701
4-(3-butylcyclohexyl)-2,6-difluorobenzonitrile
CID 173360724
5-[4-(3-ethylcyclobutyl)cyclohexyl]-1,2,3-trifluorobenzene
CID 67788915
(2R,4aR,8aR)-2-(4-chlorophenyl)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809545

Frequently Asked Questions

What is the IUPAC name of 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2,6-difluorobenzonitrile?
The IUPAC name of 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2,6-difluorobenzonitrile (CID 22382978) is 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2,6-difluorobenzonitrile?
The canonical SMILES for 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2,6-difluorobenzonitrile is CCC1CCC2CC(c3cc(F)c(C#N)c(F)c3)CCC2C1.
What is the InChIKey of 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2,6-difluorobenzonitrile?
The InChIKey is JESKIXVDHXUBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N/c1-2-12-3-4-14-8-15(6-5-13(14)7-12)16-9-18(20)17(11-22)19(21)10-16/h9-10,12-15H,2-8H2,1H3.
What are the key properties of 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2,6-difluorobenzonitrile?
4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2,6-difluorobenzonitrile has a molecular weight of 303.40 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2,6-difluorobenzonitrile is sourced from PubChem (CID 22382978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).