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

C22H25ClF2 — CID 22384779

IUPAC7-chloro-3-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,6-difluoronaphthalene
SMILESCCC1CCC2CC(c3cc(F)c4cc(Cl)c(F)cc4c3)CCC2C1
InChIInChI=1S/C22H25ClF2/c1-2-13-3-4-15-8-16(6-5-14(15)7-13)17-9-18-11-22(25)20(23)12-19(18)21(24)10-17/h9-16H,2-8H2,1H3
InChIKeyMHYXCSIAIWBLDA-UHFFFAOYSA-N
MW362.89 g/mol
LogP7.48
Rot. Bonds2

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

7-chloro-3-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,6-difluoronaphthalene (PubChem CID 22384779) has the molecular formula C22H25ClF2 and a molecular weight of 362.89 g/mol. Its IUPAC name is 7-chloro-3-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,6-difluoronaphthalene.

Molecular Properties

Compound Name7-chloro-3-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,6-difluoronaphthalene
PubChem CID22384779
Molecular FormulaC22H25ClF2
Molecular Weight362.89 g/mol
Exact Mass362.16
IUPAC Name7-chloro-3-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,6-difluoronaphthalene
SMILESCCC1CCC2CC(c3cc(F)c4cc(Cl)c(F)cc4c3)CCC2C1
InChIInChI=1S/C22H25ClF2/c1-2-13-3-4-15-8-16(6-5-14(15)7-13)17-9-18-11-22(25)20(23)12-19(18)21(24)10-17/h9-16H,2-8H2,1H3
InChIKeyMHYXCSIAIWBLDA-UHFFFAOYSA-N
XLogP7.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.89
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3-[(6R,8aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7-chloro-1,6-difluoronaphthalene
CID 20808240
4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2,6-difluorobenzonitrile
CID 22382978
3-[(6R,8aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7-difluoronaphthalene
CID 20808274
7-(difluoromethoxy)-1,6-difluoro-3-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22384430
(2R,4aR,8aR)-2-(4-chlorophenyl)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809545
6-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3,8-trifluoronaphthalene-2-carboxylic acid
CID 141020388
6-[6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3-trifluoronaphthalene
CID 139868353
(2R,4aR,8aR)-2-[4-(4-chloro-3,5-difluorophenyl)phenyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809309
7-(difluoromethoxy)-1,6-difluoro-3-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22383280
1,6-difluoro-3-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 142649672
(4aR,6R,8aR)-2-ethyl-6-(3-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809252
6-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(E)-but-2-enoxy]-1,2,8-trifluoronaphthalene
CID 20807475

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,6-difluoronaphthalene?
The IUPAC name of 7-chloro-3-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,6-difluoronaphthalene (CID 22384779) is 7-chloro-3-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,6-difluoronaphthalene.
What is the SMILES notation for 7-chloro-3-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,6-difluoronaphthalene?
The canonical SMILES for 7-chloro-3-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,6-difluoronaphthalene is CCC1CCC2CC(c3cc(F)c4cc(Cl)c(F)cc4c3)CCC2C1.
What is the InChIKey of 7-chloro-3-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,6-difluoronaphthalene?
The InChIKey is MHYXCSIAIWBLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF2/c1-2-13-3-4-15-8-16(6-5-14(15)7-13)17-9-18-11-22(25)20(23)12-19(18)21(24)10-17/h9-16H,2-8H2,1H3.
What are the key properties of 7-chloro-3-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,6-difluoronaphthalene?
7-chloro-3-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,6-difluoronaphthalene has a molecular weight of 362.89 g/mol, XLogP of 7.48, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,6-difluoronaphthalene is sourced from PubChem (CID 22384779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).