1-fluoro-6-(4-heptylcyclohexyl)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene

C32H34F4 — CID 139851400

IUPAC1-fluoro-6-(4-heptylcyclohexyl)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene
SMILESCCCCCCCC1CCC(c2ccc3c(F)c(C#Cc4ccc(C(F)(F)F)cc4)ccc3c2)CC1
InChIInChI=1S/C32H34F4/c1-2-3-4-5-6-7-23-8-13-25(14-9-23)27-18-21-30-28(22-27)17-16-26(31(30)33)15-10-24-11-19-29(20-12-24)32(34,35)36/h11-12,16-23,25H,2-9,13-14H2,1H3
InChIKeyWGEHQIKIHANHOD-UHFFFAOYSA-N
MW494.62 g/mol
LogP10.03
Rot. Bonds7

About 1-fluoro-6-(4-heptylcyclohexyl)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene

1-fluoro-6-(4-heptylcyclohexyl)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene (PubChem CID 139851400) has the molecular formula C32H34F4 and a molecular weight of 494.62 g/mol. Its IUPAC name is 1-fluoro-6-(4-heptylcyclohexyl)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name1-fluoro-6-(4-heptylcyclohexyl)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene
PubChem CID139851400
Molecular FormulaC32H34F4
Molecular Weight494.62 g/mol
Exact Mass494.26
IUPAC Name1-fluoro-6-(4-heptylcyclohexyl)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene
SMILESCCCCCCCC1CCC(c2ccc3c(F)c(C#Cc4ccc(C(F)(F)F)cc4)ccc3c2)CC1
InChIInChI=1S/C32H34F4/c1-2-3-4-5-6-7-23-8-13-25(14-9-23)27-18-21-30-28(22-27)17-16-26(31(30)33)15-10-24-11-19-29(20-12-24)32(34,35)36/h11-12,16-23,25H,2-9,13-14H2,1H3
InChIKeyWGEHQIKIHANHOD-UHFFFAOYSA-N
XLogP10.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene
CID 139877114
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-(4-hexylcyclohexyl)naphthalene
CID 139851371
1-fluoro-2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene
CID 139877385
2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene
CID 139851594
1-fluoro-6-(4-pentylcyclohexyl)-2-(trifluoromethyl)naphthalene
CID 139856218
6-(4-ethylcyclohexyl)-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
CID 139851303
2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-(4-propylcyclohexyl)naphthalene
CID 139851021
2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene
CID 139876297
1-fluoro-6-(4-hexylcyclohexyl)naphthalen-2-ol
CID 139850039
1,2-difluoro-6-[4-(4-hexylcyclohexyl)cyclohexyl]naphthalene
CID 139850164
1-(4-hexylcyclohexyl)-4-(trifluoromethyl)benzene
CID 57132254
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene
CID 139851555

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-6-(4-heptylcyclohexyl)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene?
The IUPAC name of 1-fluoro-6-(4-heptylcyclohexyl)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene (CID 139851400) is 1-fluoro-6-(4-heptylcyclohexyl)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene.
What is the SMILES notation for 1-fluoro-6-(4-heptylcyclohexyl)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene?
The canonical SMILES for 1-fluoro-6-(4-heptylcyclohexyl)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene is CCCCCCCC1CCC(c2ccc3c(F)c(C#Cc4ccc(C(F)(F)F)cc4)ccc3c2)CC1.
What is the InChIKey of 1-fluoro-6-(4-heptylcyclohexyl)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene?
The InChIKey is WGEHQIKIHANHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F4/c1-2-3-4-5-6-7-23-8-13-25(14-9-23)27-18-21-30-28(22-27)17-16-26(31(30)33)15-10-24-11-19-29(20-12-24)32(34,35)36/h11-12,16-23,25H,2-9,13-14H2,1H3.
What are the key properties of 1-fluoro-6-(4-heptylcyclohexyl)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene?
1-fluoro-6-(4-heptylcyclohexyl)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene has a molecular weight of 494.62 g/mol, XLogP of 10.03, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-6-(4-heptylcyclohexyl)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139851400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).