1-(difluoromethyl)-4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexane

C19H28F2 — CID 18657540

IUPAC1-(difluoromethyl)-4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexane
SMILESCCC1CCC(/C=C/C#CC2CCC(C(F)F)CC2)CC1
InChIInChI=1S/C19H28F2/c1-2-15-7-9-16(10-8-15)5-3-4-6-17-11-13-18(14-12-17)19(20)21/h3,5,15-19H,2,7-14H2,1H3/b5-3+
InChIKeyBVNDPYPXZJLXBN-HWKANZROSA-N
MW294.43 g/mol
LogP5.83
Rot. Bonds3

About 1-(difluoromethyl)-4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexane

1-(difluoromethyl)-4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexane (PubChem CID 18657540) has the molecular formula C19H28F2 and a molecular weight of 294.43 g/mol. Its IUPAC name is 1-(difluoromethyl)-4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexane.

Molecular Properties

Compound Name1-(difluoromethyl)-4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexane
PubChem CID18657540
Molecular FormulaC19H28F2
Molecular Weight294.43 g/mol
Exact Mass294.22
IUPAC Name1-(difluoromethyl)-4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexane
SMILESCCC1CCC(/C=C/C#CC2CCC(C(F)F)CC2)CC1
InChIInChI=1S/C19H28F2/c1-2-15-7-9-16(10-8-15)5-3-4-6-17-11-13-18(14-12-17)19(20)21/h3,5,15-19H,2,7-14H2,1H3/b5-3+
InChIKeyBVNDPYPXZJLXBN-HWKANZROSA-N
XLogP5.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.43
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-(difluoromethyl)-4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexane?
The IUPAC name of 1-(difluoromethyl)-4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexane (CID 18657540) is 1-(difluoromethyl)-4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexane.
What is the SMILES notation for 1-(difluoromethyl)-4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexane?
The canonical SMILES for 1-(difluoromethyl)-4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexane is CCC1CCC(/C=C/C#CC2CCC(C(F)F)CC2)CC1.
What is the InChIKey of 1-(difluoromethyl)-4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexane?
The InChIKey is BVNDPYPXZJLXBN-HWKANZROSA-N. The full InChI is InChI=1S/C19H28F2/c1-2-15-7-9-16(10-8-15)5-3-4-6-17-11-13-18(14-12-17)19(20)21/h3,5,15-19H,2,7-14H2,1H3/b5-3+.
What are the key properties of 1-(difluoromethyl)-4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexane?
1-(difluoromethyl)-4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexane has a molecular weight of 294.43 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexane is sourced from PubChem (CID 18657540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).