1-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene

C19H21F3O — CID 54231732

IUPAC1-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene
SMILESCCC1CCC(C=CC#Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C19H21F3O/c1-2-15-7-9-16(10-8-15)5-3-4-6-17-11-13-18(14-12-17)23-19(20,21)22/h3,5,11-16H,2,7-10H2,1H3
InChIKeyQJTMMEVWXDMZGL-UHFFFAOYSA-N
MW322.37 g/mol
LogP5.71
Rot. Bonds3

About 1-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene

1-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene (PubChem CID 54231732) has the molecular formula C19H21F3O and a molecular weight of 322.37 g/mol. Its IUPAC name is 1-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene
PubChem CID54231732
Molecular FormulaC19H21F3O
Molecular Weight322.37 g/mol
Exact Mass322.15
IUPAC Name1-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene
SMILESCCC1CCC(C=CC#Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C19H21F3O/c1-2-15-7-9-16(10-8-15)5-3-4-6-17-11-13-18(14-12-17)23-19(20,21)22/h3,5,11-16H,2,7-10H2,1H3
InChIKeyQJTMMEVWXDMZGL-UHFFFAOYSA-N
XLogP5.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.37
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene (CID 54231732) is 1-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene is CCC1CCC(C=CC#Cc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene?
The InChIKey is QJTMMEVWXDMZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3O/c1-2-15-7-9-16(10-8-15)5-3-4-6-17-11-13-18(14-12-17)23-19(20,21)22/h3,5,11-16H,2,7-10H2,1H3.
What are the key properties of 1-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene?
1-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene has a molecular weight of 322.37 g/mol, XLogP of 5.71, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 54231732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).