1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene

C32H33F5O — CID 139850972

IUPAC1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene
SMILESCCCCCC1CCC(CCc2ccc3c(F)c(C#Cc4ccc(OC(F)(F)F)c(F)c4)ccc3c2)CC1
InChIInChI=1S/C32H33F5O/c1-2-3-4-5-22-6-8-23(9-7-22)10-11-24-13-18-28-27(20-24)17-16-26(31(28)34)15-12-25-14-19-30(29(33)21-25)38-32(35,36)37/h13-14,16-23H,2-11H2,1H3
InChIKeyJWEFQNUUMMMXIA-UHFFFAOYSA-N
MW528.61 g/mol
LogP9.74
Rot. Bonds8

About 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene

1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene (PubChem CID 139850972) has the molecular formula C32H33F5O and a molecular weight of 528.61 g/mol. Its IUPAC name is 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene.

Molecular Properties

Compound Name1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene
PubChem CID139850972
Molecular FormulaC32H33F5O
Molecular Weight528.61 g/mol
Exact Mass528.25
IUPAC Name1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene
SMILESCCCCCC1CCC(CCc2ccc3c(F)c(C#Cc4ccc(OC(F)(F)F)c(F)c4)ccc3c2)CC1
InChIInChI=1S/C32H33F5O/c1-2-3-4-5-22-6-8-23(9-7-22)10-11-24-13-18-28-27(20-24)17-16-26(31(28)34)15-12-25-14-19-30(29(33)21-25)38-32(35,36)37/h13-14,16-23H,2-11H2,1H3
InChIKeyJWEFQNUUMMMXIA-UHFFFAOYSA-N
XLogP9.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(4-butylcyclohexyl)ethyl]-2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-1-fluoronaphthalene
CID 139851027
6-[2-(4-but-3-enylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
CID 139851065
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene
CID 139851555
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-[2-(4-hexylcyclohexyl)ethyl]naphthalene
CID 139851149
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene
CID 139851301
2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene
CID 139876297
6-[2-(4-butylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]naphthalene
CID 139850828
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene
CID 139870919
2,6-difluoro-4-[2-[1-fluoro-6-[2-(4-hexylcyclohexyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile
CID 139851407
2-[2-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-pentylnaphthalene
CID 139876591
1-fluoro-6-heptyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876314
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-[2-(4-ethylcyclohexyl)ethyl]-1-fluoronaphthalene
CID 139850950

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene?
The IUPAC name of 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene (CID 139850972) is 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene.
What is the SMILES notation for 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene?
The canonical SMILES for 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene is CCCCCC1CCC(CCc2ccc3c(F)c(C#Cc4ccc(OC(F)(F)F)c(F)c4)ccc3c2)CC1.
What is the InChIKey of 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene?
The InChIKey is JWEFQNUUMMMXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F5O/c1-2-3-4-5-22-6-8-23(9-7-22)10-11-24-13-18-28-27(20-24)17-16-26(31(28)34)15-12-25-14-19-30(29(33)21-25)38-32(35,36)37/h13-14,16-23H,2-11H2,1H3.
What are the key properties of 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene?
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene has a molecular weight of 528.61 g/mol, XLogP of 9.74, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene is sourced from PubChem (CID 139850972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).