1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-[2-(4-hexylcyclohexyl)ethyl]naphthalene

C33H35F5 — CID 139851149

IUPAC1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-[2-(4-hexylcyclohexyl)ethyl]naphthalene
SMILESCCCCCCC1CCC(CCc2ccc3c(F)c(C#Cc4ccc(C(F)(F)F)c(F)c4)ccc3c2)CC1
InChIInChI=1S/C33H35F5/c1-2-3-4-5-6-23-7-9-24(10-8-23)11-12-25-14-19-29-28(21-25)18-17-27(32(29)35)16-13-26-15-20-30(31(34)22-26)33(36,37)38/h14-15,17-24H,2-12H2,1H3
InChIKeyRTSCQIMZIYLICA-UHFFFAOYSA-N
MW526.63 g/mol
LogP10.25
Rot. Bonds8

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

1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-[2-(4-hexylcyclohexyl)ethyl]naphthalene (PubChem CID 139851149) has the molecular formula C33H35F5 and a molecular weight of 526.63 g/mol. Its IUPAC name is 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-[2-(4-hexylcyclohexyl)ethyl]naphthalene.

Molecular Properties

Compound Name1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-[2-(4-hexylcyclohexyl)ethyl]naphthalene
PubChem CID139851149
Molecular FormulaC33H35F5
Molecular Weight526.63 g/mol
Exact Mass526.27
IUPAC Name1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-[2-(4-hexylcyclohexyl)ethyl]naphthalene
SMILESCCCCCCC1CCC(CCc2ccc3c(F)c(C#Cc4ccc(C(F)(F)F)c(F)c4)ccc3c2)CC1
InChIInChI=1S/C33H35F5/c1-2-3-4-5-6-23-7-9-24(10-8-23)11-12-25-14-19-29-28(21-25)18-17-27(32(29)35)16-13-26-15-20-30(31(34)22-26)33(36,37)38/h14-15,17-24H,2-12H2,1H3
InChIKeyRTSCQIMZIYLICA-UHFFFAOYSA-N
XLogP10.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.63
LogP ≤ 510.25
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'}

Analyze 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-[2-(4-hexylcyclohexyl)ethyl]naphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene
CID 139851555
6-[2-(4-butylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]naphthalene
CID 139850828
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene
CID 139851301
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-(4-hexylcyclohexyl)naphthalene
CID 139851371
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene
CID 139850972
2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene
CID 139876297
2,6-difluoro-4-[2-[1-fluoro-6-[2-(4-hexylcyclohexyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile
CID 139851407
1-fluoro-6-heptyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876314
2-[2-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-pentylnaphthalene
CID 139876591
1-fluoro-2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene
CID 139877385
6-[2-(4-butylcyclohexyl)ethyl]-2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-1-fluoronaphthalene
CID 139851027
6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 139876629

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-[2-(4-hexylcyclohexyl)ethyl]naphthalene?
The IUPAC name of 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-[2-(4-hexylcyclohexyl)ethyl]naphthalene (CID 139851149) is 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-[2-(4-hexylcyclohexyl)ethyl]naphthalene.
What is the SMILES notation for 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-[2-(4-hexylcyclohexyl)ethyl]naphthalene?
The canonical SMILES for 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-[2-(4-hexylcyclohexyl)ethyl]naphthalene is CCCCCCC1CCC(CCc2ccc3c(F)c(C#Cc4ccc(C(F)(F)F)c(F)c4)ccc3c2)CC1.
What is the InChIKey of 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-[2-(4-hexylcyclohexyl)ethyl]naphthalene?
The InChIKey is RTSCQIMZIYLICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F5/c1-2-3-4-5-6-23-7-9-24(10-8-23)11-12-25-14-19-29-28(21-25)18-17-27(32(29)35)16-13-26-15-20-30(31(34)22-26)33(36,37)38/h14-15,17-24H,2-12H2,1H3.
What are the key properties of 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-[2-(4-hexylcyclohexyl)ethyl]naphthalene?
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-[2-(4-hexylcyclohexyl)ethyl]naphthalene has a molecular weight of 526.63 g/mol, XLogP of 10.25, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-[2-(4-hexylcyclohexyl)ethyl]naphthalene is sourced from PubChem (CID 139851149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).