1,3,8-trifluoro-6-(4-propylcyclohexen-1-yl)-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene

C22H18F6 — CID 138459075

IUPAC1,3,8-trifluoro-6-(4-propylcyclohexen-1-yl)-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
SMILESCCCC1CC=C(c2cc(F)c3c(F)c(C#CC(F)(F)F)c(F)cc3c2)CC1
InChIInChI=1S/C22H18F6/c1-2-3-13-4-6-14(7-5-13)15-10-16-12-18(23)17(8-9-22(26,27)28)21(25)20(16)19(24)11-15/h6,10-13H,2-5,7H2,1H3
InChIKeyJPVJFQVWGREDIY-UHFFFAOYSA-N
MW396.37 g/mol
LogP7.15
Rot. Bonds3

About 1,3,8-trifluoro-6-(4-propylcyclohexen-1-yl)-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene

1,3,8-trifluoro-6-(4-propylcyclohexen-1-yl)-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene (PubChem CID 138459075) has the molecular formula C22H18F6 and a molecular weight of 396.37 g/mol. Its IUPAC name is 1,3,8-trifluoro-6-(4-propylcyclohexen-1-yl)-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene.

Molecular Properties

Compound Name1,3,8-trifluoro-6-(4-propylcyclohexen-1-yl)-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
PubChem CID138459075
Molecular FormulaC22H18F6
Molecular Weight396.37 g/mol
Exact Mass396.13
IUPAC Name1,3,8-trifluoro-6-(4-propylcyclohexen-1-yl)-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
SMILESCCCC1CC=C(c2cc(F)c3c(F)c(C#CC(F)(F)F)c(F)cc3c2)CC1
InChIInChI=1S/C22H18F6/c1-2-3-13-4-6-14(7-5-13)15-10-16-12-18(23)17(8-9-22(26,27)28)21(25)20(16)19(24)11-15/h6,10-13H,2-5,7H2,1H3
InChIKeyJPVJFQVWGREDIY-UHFFFAOYSA-N
XLogP7.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.37
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,3,8-trifluoro-6-[4-[2-(4-methylcyclohexen-1-yl)ethyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138459137
1,2,3-trifluoro-5-[(4R)-4-(4-propylcyclohexyl)cyclohexen-1-yl]benzene
CID 86326322
2-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-3,5-difluorophenyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
CID 59247704
[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl] 4-methylcyclohex-3-ene-1-carboxylate
CID 138468685
1-bromo-4-[2-[4-(4-propylcyclohexen-1-yl)phenyl]ethynyl]benzene
CID 139673836
1,3-difluoro-6-[[4-(4-methylcyclohexen-1-yl)phenyl]sulfanylmethyl]-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138468701
2-methyl-5-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxane
CID 138468448
6-[4-(4-cyclohexylcyclohexen-1-yl)cyclohexyl]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138459016
2-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-1,3-difluoro-6-(4-methylcyclohexen-1-yl)naphthalene
CID 138468125
1-chloro-3-fluoro-5-(4-propylcyclohexyl)-2-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59247553
6-[4-(cyclohexen-1-yl)-2,6-difluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138458487
1,3,8-trifluoro-6-(6-methylnaphthalen-2-yl)-2-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethyl]naphthalene
CID 138468132

Frequently Asked Questions

What is the IUPAC name of 1,3,8-trifluoro-6-(4-propylcyclohexen-1-yl)-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?
The IUPAC name of 1,3,8-trifluoro-6-(4-propylcyclohexen-1-yl)-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene (CID 138459075) is 1,3,8-trifluoro-6-(4-propylcyclohexen-1-yl)-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene.
What is the SMILES notation for 1,3,8-trifluoro-6-(4-propylcyclohexen-1-yl)-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?
The canonical SMILES for 1,3,8-trifluoro-6-(4-propylcyclohexen-1-yl)-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene is CCCC1CC=C(c2cc(F)c3c(F)c(C#CC(F)(F)F)c(F)cc3c2)CC1.
What is the InChIKey of 1,3,8-trifluoro-6-(4-propylcyclohexen-1-yl)-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?
The InChIKey is JPVJFQVWGREDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6/c1-2-3-13-4-6-14(7-5-13)15-10-16-12-18(23)17(8-9-22(26,27)28)21(25)20(16)19(24)11-15/h6,10-13H,2-5,7H2,1H3.
What are the key properties of 1,3,8-trifluoro-6-(4-propylcyclohexen-1-yl)-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?
1,3,8-trifluoro-6-(4-propylcyclohexen-1-yl)-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene has a molecular weight of 396.37 g/mol, XLogP of 7.15, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,8-trifluoro-6-(4-propylcyclohexen-1-yl)-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene is sourced from PubChem (CID 138459075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).