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

C31H29F5O — CID 139851065

IUPAC6-[2-(4-but-3-enylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
SMILESC=CCCC1CCC(CCc2ccc3c(F)c(C#Cc4ccc(OC(F)(F)F)c(F)c4)ccc3c2)CC1
InChIInChI=1S/C31H29F5O/c1-2-3-4-21-5-7-22(8-6-21)9-10-23-12-17-27-26(19-23)16-15-25(30(27)33)14-11-24-13-18-29(28(32)20-24)37-31(34,35)36/h2,12-13,15-22H,1,3-10H2
InChIKeyTYJZEWKNWSOMBI-UHFFFAOYSA-N
MW512.56 g/mol
LogP9.12
Rot. Bonds7

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

6-[2-(4-but-3-enylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]naphthalene (PubChem CID 139851065) has the molecular formula C31H29F5O and a molecular weight of 512.56 g/mol. Its IUPAC name is 6-[2-(4-but-3-enylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name6-[2-(4-but-3-enylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
PubChem CID139851065
Molecular FormulaC31H29F5O
Molecular Weight512.56 g/mol
Exact Mass512.21
IUPAC Name6-[2-(4-but-3-enylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
SMILESC=CCCC1CCC(CCc2ccc3c(F)c(C#Cc4ccc(OC(F)(F)F)c(F)c4)ccc3c2)CC1
InChIInChI=1S/C31H29F5O/c1-2-3-4-21-5-7-22(8-6-21)9-10-23-12-17-27-26(19-23)16-15-25(30(27)33)14-11-24-13-18-29(28(32)20-24)37-31(34,35)36/h2,12-13,15-22H,1,3-10H2
InChIKeyTYJZEWKNWSOMBI-UHFFFAOYSA-N
XLogP9.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.56
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene
CID 139850972
6-but-3-enyl-1-fluoro-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876482
6-[2-(4-ethynylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]naphthalene
CID 139851231
6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-methylphenyl)ethynyl]naphthalene
CID 139877207
6-[2-(4-butylcyclohexyl)ethyl]-2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-1-fluoronaphthalene
CID 139851027
2-[2-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
CID 139876531
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-[2-(4-ethylcyclohexyl)ethyl]-1-fluoronaphthalene
CID 139850950
1-fluoro-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-6-[2-(4-prop-2-enylcyclohexyl)ethyl]naphthalene
CID 139876196
4-[2-[6-(4-but-3-enylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile
CID 139851298
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-(trifluoromethyl)phenyl]ethynyl]-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene
CID 139851555
6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 139876629

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-but-3-enylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]naphthalene?
The IUPAC name of 6-[2-(4-but-3-enylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]naphthalene (CID 139851065) is 6-[2-(4-but-3-enylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]naphthalene.
What is the SMILES notation for 6-[2-(4-but-3-enylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]naphthalene?
The canonical SMILES for 6-[2-(4-but-3-enylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]naphthalene is C=CCCC1CCC(CCc2ccc3c(F)c(C#Cc4ccc(OC(F)(F)F)c(F)c4)ccc3c2)CC1.
What is the InChIKey of 6-[2-(4-but-3-enylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]naphthalene?
The InChIKey is TYJZEWKNWSOMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F5O/c1-2-3-4-21-5-7-22(8-6-21)9-10-23-12-17-27-26(19-23)16-15-25(30(27)33)14-11-24-13-18-29(28(32)20-24)37-31(34,35)36/h2,12-13,15-22H,1,3-10H2.
What are the key properties of 6-[2-(4-but-3-enylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]naphthalene?
6-[2-(4-but-3-enylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]naphthalene has a molecular weight of 512.56 g/mol, XLogP of 9.12, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-but-3-enylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139851065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).