1,2,3-trifluoro-5-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene

C25H31F3 — CID 18657050

IUPAC1,2,3-trifluoro-5-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene
SMILESCCCC1CCC(C2CCC(/C=C/C#Cc3cc(F)c(F)c(F)c3)CC2)CC1
InChIInChI=1S/C25H31F3/c1-2-5-18-8-12-21(13-9-18)22-14-10-19(11-15-22)6-3-4-7-20-16-23(26)25(28)24(27)17-20/h3,6,16-19,21-22H,2,5,8-15H2,1H3/b6-3+
InChIKeyMUKIGBZYGSQRJV-ZZXKWVIFSA-N
MW388.52 g/mol
LogP7.42
Rot. Bonds4

About 1,2,3-trifluoro-5-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene

1,2,3-trifluoro-5-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene (PubChem CID 18657050) has the molecular formula C25H31F3 and a molecular weight of 388.52 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene
PubChem CID18657050
Molecular FormulaC25H31F3
Molecular Weight388.52 g/mol
Exact Mass388.24
IUPAC Name1,2,3-trifluoro-5-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene
SMILESCCCC1CCC(C2CCC(/C=C/C#Cc3cc(F)c(F)c(F)c3)CC2)CC1
InChIInChI=1S/C25H31F3/c1-2-5-18-8-12-21(13-9-18)22-14-10-19(11-15-22)6-3-4-7-20-16-23(26)25(28)24(27)17-20/h3,6,16-19,21-22H,2,5,8-15H2,1H3/b6-3+
InChIKeyMUKIGBZYGSQRJV-ZZXKWVIFSA-N
XLogP7.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.52
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-fluoro-4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]benzene
CID 18657234
5-[4-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 54315562
1-ethoxy-4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 18657203
1-pentyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 54166796
4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-2,6-difluorobenzonitrile
CID 54202176
4-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]-2-fluorobenzonitrile
CID 54375801
1-methoxy-4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]benzene
CID 18657244
1-pentyl-4-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]benzene
CID 54156877
4-[(E)-4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile
CID 18657173
1-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene
CID 54336754
1,2,3-trifluoro-5-[2-[4-(3-propylcyclopentyl)cyclohexyl]ethyl]benzene
CID 58555509
1,2-difluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethenyl]benzene
CID 54320850

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene?
The IUPAC name of 1,2,3-trifluoro-5-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene (CID 18657050) is 1,2,3-trifluoro-5-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene?
The canonical SMILES for 1,2,3-trifluoro-5-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene is CCCC1CCC(C2CCC(/C=C/C#Cc3cc(F)c(F)c(F)c3)CC2)CC1.
What is the InChIKey of 1,2,3-trifluoro-5-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene?
The InChIKey is MUKIGBZYGSQRJV-ZZXKWVIFSA-N. The full InChI is InChI=1S/C25H31F3/c1-2-5-18-8-12-21(13-9-18)22-14-10-19(11-15-22)6-3-4-7-20-16-23(26)25(28)24(27)17-20/h3,6,16-19,21-22H,2,5,8-15H2,1H3/b6-3+.
What are the key properties of 1,2,3-trifluoro-5-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene?
1,2,3-trifluoro-5-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene has a molecular weight of 388.52 g/mol, XLogP of 7.42, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-5-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene is sourced from PubChem (CID 18657050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).