1-(2,2-difluoroethenoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane

C20H34F2O — CID 15390289

IUPAC1-(2,2-difluoroethenoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane
SMILESCCCCCC1CCC(C2CCC(COC=C(F)F)CC2)CC1
InChIInChI=1S/C20H34F2O/c1-2-3-4-5-16-6-10-18(11-7-16)19-12-8-17(9-13-19)14-23-15-20(21)22/h15-19H,2-14H2,1H3
InChIKeyBQKVFGYDSWOLQH-UHFFFAOYSA-N
MW328.49 g/mol
LogP6.93
Rot. Bonds8

About 1-(2,2-difluoroethenoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane

1-(2,2-difluoroethenoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane (PubChem CID 15390289) has the molecular formula C20H34F2O and a molecular weight of 328.49 g/mol. Its IUPAC name is 1-(2,2-difluoroethenoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-(2,2-difluoroethenoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane
PubChem CID15390289
Molecular FormulaC20H34F2O
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name1-(2,2-difluoroethenoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane
SMILESCCCCCC1CCC(C2CCC(COC=C(F)F)CC2)CC1
InChIInChI=1S/C20H34F2O/c1-2-3-4-5-16-6-10-18(11-7-16)19-12-8-17(9-13-19)14-23-15-20(21)22/h15-19H,2-14H2,1H3
InChIKeyBQKVFGYDSWOLQH-UHFFFAOYSA-N
XLogP6.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.49
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(Methoxymethyl)-4'-pentyl-1,1'-bi(cyclohexane)
CID 565313
1,1'-Bicyclohexyl, 4-(methoxymethyl)-4'-propyl-
CID 565325
(1alpha,1'beta)-4beta-Pentyl-4'alpha-(trifluoromethoxy)-1,1'-bicyclohexane
CID 15002009
1-Propyl-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane
CID 15002012
1-(2,2-Difluoroethenoxy)-4-(4-propylcyclohexyl)cyclohexane
CID 15376156
1-(2-Fluoroethyl)-4-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]cyclohexane
CID 18344053
1-Nonoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane
CID 19026510
1-Methoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane
CID 19026517
1-(2-Ethoxyethyl)-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane
CID 19026523
1-(Propoxymethyl)-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane
CID 19026545
1-Octoxy-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane
CID 19026562
1-Pentoxy-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane
CID 19026563

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethenoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane?
The IUPAC name of 1-(2,2-difluoroethenoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane (CID 15390289) is 1-(2,2-difluoroethenoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-(2,2-difluoroethenoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane?
The canonical SMILES for 1-(2,2-difluoroethenoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane is CCCCCC1CCC(C2CCC(COC=C(F)F)CC2)CC1.
What is the InChIKey of 1-(2,2-difluoroethenoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane?
The InChIKey is BQKVFGYDSWOLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34F2O/c1-2-3-4-5-16-6-10-18(11-7-16)19-12-8-17(9-13-19)14-23-15-20(21)22/h15-19H,2-14H2,1H3.
What are the key properties of 1-(2,2-difluoroethenoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane?
1-(2,2-difluoroethenoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane has a molecular weight of 328.49 g/mol, XLogP of 6.93, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethenoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane is sourced from PubChem (CID 15390289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).