1,3-difluoro-6-(4-heptylcyclohexyl)-2-(2,2,2-trifluoroethoxy)naphthalene

C25H31F5O — CID 139856451

IUPAC1,3-difluoro-6-(4-heptylcyclohexyl)-2-(2,2,2-trifluoroethoxy)naphthalene
SMILESCCCCCCCC1CCC(c2ccc3c(F)c(OCC(F)(F)F)c(F)cc3c2)CC1
InChIInChI=1S/C25H31F5O/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)19-12-13-21-20(14-19)15-22(26)24(23(21)27)31-16-25(28,29)30/h12-15,17-18H,2-11,16H2,1H3
InChIKeyDLEQEIWCRKCCSV-UHFFFAOYSA-N
MW442.51 g/mol
LogP8.69
Rot. Bonds9

About 1,3-difluoro-6-(4-heptylcyclohexyl)-2-(2,2,2-trifluoroethoxy)naphthalene

1,3-difluoro-6-(4-heptylcyclohexyl)-2-(2,2,2-trifluoroethoxy)naphthalene (PubChem CID 139856451) has the molecular formula C25H31F5O and a molecular weight of 442.51 g/mol. Its IUPAC name is 1,3-difluoro-6-(4-heptylcyclohexyl)-2-(2,2,2-trifluoroethoxy)naphthalene.

Molecular Properties

Compound Name1,3-difluoro-6-(4-heptylcyclohexyl)-2-(2,2,2-trifluoroethoxy)naphthalene
PubChem CID139856451
Molecular FormulaC25H31F5O
Molecular Weight442.51 g/mol
Exact Mass442.23
IUPAC Name1,3-difluoro-6-(4-heptylcyclohexyl)-2-(2,2,2-trifluoroethoxy)naphthalene
SMILESCCCCCCCC1CCC(c2ccc3c(F)c(OCC(F)(F)F)c(F)cc3c2)CC1
InChIInChI=1S/C25H31F5O/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)19-12-13-21-20(14-19)15-22(26)24(23(21)27)31-16-25(28,29)30/h12-15,17-18H,2-11,16H2,1H3
InChIKeyDLEQEIWCRKCCSV-UHFFFAOYSA-N
XLogP8.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.51
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-difluoro-6-(4-propylcyclohexyl)-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139855248
6-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,3-difluoro-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139855660
2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-(4-heptylcyclohexyl)naphthalene
CID 139873201
6-(4-butylcyclohexyl)-1,2,3-trifluoronaphthalene
CID 58840081
1,3-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(trifluoromethoxy)naphthalene
CID 22384538
1-fluoro-6-(4-pentylcyclohexyl)-2-(trifluoromethyl)naphthalene
CID 139856218
6-[(2R,4aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,3-difluoro-2-prop-2-enoxynaphthalene
CID 20807590
1,2-difluoro-6-[4-(4-hexylcyclohexyl)cyclohexyl]naphthalene
CID 139850164
1,3-difluoro-2-methoxy-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22383601
1-fluoro-6-(4-hexylcyclohexyl)naphthalen-2-ol
CID 139850039
2-(difluoromethoxy)-1,3-difluoro-6-(4-propylcyclohexyl)naphthalene
CID 58840172
2-[(E)-but-2-enoxy]-1,3-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22384108

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-6-(4-heptylcyclohexyl)-2-(2,2,2-trifluoroethoxy)naphthalene?
The IUPAC name of 1,3-difluoro-6-(4-heptylcyclohexyl)-2-(2,2,2-trifluoroethoxy)naphthalene (CID 139856451) is 1,3-difluoro-6-(4-heptylcyclohexyl)-2-(2,2,2-trifluoroethoxy)naphthalene.
What is the SMILES notation for 1,3-difluoro-6-(4-heptylcyclohexyl)-2-(2,2,2-trifluoroethoxy)naphthalene?
The canonical SMILES for 1,3-difluoro-6-(4-heptylcyclohexyl)-2-(2,2,2-trifluoroethoxy)naphthalene is CCCCCCCC1CCC(c2ccc3c(F)c(OCC(F)(F)F)c(F)cc3c2)CC1.
What is the InChIKey of 1,3-difluoro-6-(4-heptylcyclohexyl)-2-(2,2,2-trifluoroethoxy)naphthalene?
The InChIKey is DLEQEIWCRKCCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F5O/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)19-12-13-21-20(14-19)15-22(26)24(23(21)27)31-16-25(28,29)30/h12-15,17-18H,2-11,16H2,1H3.
What are the key properties of 1,3-difluoro-6-(4-heptylcyclohexyl)-2-(2,2,2-trifluoroethoxy)naphthalene?
1,3-difluoro-6-(4-heptylcyclohexyl)-2-(2,2,2-trifluoroethoxy)naphthalene has a molecular weight of 442.51 g/mol, XLogP of 8.69, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-6-(4-heptylcyclohexyl)-2-(2,2,2-trifluoroethoxy)naphthalene is sourced from PubChem (CID 139856451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).