2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-(4-pentylcyclohexyl)naphthalene

C30H35F3O — CID 139870936

IUPAC2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-(4-pentylcyclohexyl)naphthalene
SMILESCCCCCC1CCC(c2ccc3c(F)c(CCc4ccc(OC(F)F)cc4)ccc3c2)CC1
InChIInChI=1S/C30H35F3O/c1-2-3-4-5-21-6-11-23(12-7-21)25-16-19-28-26(20-25)15-14-24(29(28)31)13-8-22-9-17-27(18-10-22)34-30(32)33/h9-10,14-21,23,30H,2-8,11-13H2,1H3
InChIKeyMZWHLNHFICRTBB-UHFFFAOYSA-N
MW468.60 g/mol
LogP9.22
Rot. Bonds10

About 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-(4-pentylcyclohexyl)naphthalene

2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-(4-pentylcyclohexyl)naphthalene (PubChem CID 139870936) has the molecular formula C30H35F3O and a molecular weight of 468.60 g/mol. Its IUPAC name is 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-(4-pentylcyclohexyl)naphthalene.

Molecular Properties

Compound Name2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-(4-pentylcyclohexyl)naphthalene
PubChem CID139870936
Molecular FormulaC30H35F3O
Molecular Weight468.60 g/mol
Exact Mass468.26
IUPAC Name2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-(4-pentylcyclohexyl)naphthalene
SMILESCCCCCC1CCC(c2ccc3c(F)c(CCc4ccc(OC(F)F)cc4)ccc3c2)CC1
InChIInChI=1S/C30H35F3O/c1-2-3-4-5-21-6-11-23(12-7-21)25-16-19-28-26(20-25)15-14-24(29(28)31)13-8-22-9-17-27(18-10-22)34-30(32)33/h9-10,14-21,23,30H,2-8,11-13H2,1H3
InChIKeyMZWHLNHFICRTBB-UHFFFAOYSA-N
XLogP9.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 59.22
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

2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-(4-prop-2-enylcyclohexyl)naphthalene
CID 139871894
1-(difluoromethoxy)-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]benzene
CID 14765980
2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]naphthalene
CID 139875551
1-(difluoromethoxy)-2-ethyl-6-(4-pentylcyclohexyl)naphthalene
CID 139861191
2-[6-[2-[4-(difluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-propyl-1,3-dioxane
CID 139871102
2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-(4-heptylcyclohexyl)naphthalene
CID 139873201
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[4-(2-methoxyethyl)cyclohexyl]naphthalene
CID 139873212
1-fluoro-2-[(E)-pent-3-enyl]-6-(4-pentylcyclohexyl)naphthalene
CID 139862905
1-fluoro-6-[4-(2-methoxyethyl)cyclohexyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene
CID 139874301
1,2-difluoro-7-methoxy-3-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]naphthalene
CID 139863663
1-fluoro-2-[2-(4-fluorophenyl)ethyl]-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene
CID 139873920
2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 139850509

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-(4-pentylcyclohexyl)naphthalene?
The IUPAC name of 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-(4-pentylcyclohexyl)naphthalene (CID 139870936) is 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-(4-pentylcyclohexyl)naphthalene.
What is the SMILES notation for 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-(4-pentylcyclohexyl)naphthalene?
The canonical SMILES for 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-(4-pentylcyclohexyl)naphthalene is CCCCCC1CCC(c2ccc3c(F)c(CCc4ccc(OC(F)F)cc4)ccc3c2)CC1.
What is the InChIKey of 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-(4-pentylcyclohexyl)naphthalene?
The InChIKey is MZWHLNHFICRTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3O/c1-2-3-4-5-21-6-11-23(12-7-21)25-16-19-28-26(20-25)15-14-24(29(28)31)13-8-22-9-17-27(18-10-22)34-30(32)33/h9-10,14-21,23,30H,2-8,11-13H2,1H3.
What are the key properties of 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-(4-pentylcyclohexyl)naphthalene?
2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-(4-pentylcyclohexyl)naphthalene has a molecular weight of 468.60 g/mol, XLogP of 9.22, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-(4-pentylcyclohexyl)naphthalene is sourced from PubChem (CID 139870936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).