1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorocyclohexane

C18H32F2O — CID 140565841

IUPAC1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorocyclohexane
SMILESCCCCC1CCC(C2CCC(OCC)C(F)C2F)CC1
InChIInChI=1S/C18H32F2O/c1-3-5-6-13-7-9-14(10-8-13)15-11-12-16(21-4-2)18(20)17(15)19/h13-18H,3-12H2,1-2H3
InChIKeyKRWDTHWJFUVJEU-UHFFFAOYSA-N
MW302.45 g/mol
LogP5.47
Rot. Bonds6

About 1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorocyclohexane

1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorocyclohexane (PubChem CID 140565841) has the molecular formula C18H32F2O and a molecular weight of 302.45 g/mol. Its IUPAC name is 1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorocyclohexane.

Molecular Properties

Compound Name1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorocyclohexane
PubChem CID140565841
Molecular FormulaC18H32F2O
Molecular Weight302.45 g/mol
Exact Mass302.24
IUPAC Name1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorocyclohexane
SMILESCCCCC1CCC(C2CCC(OCC)C(F)C2F)CC1
InChIInChI=1S/C18H32F2O/c1-3-5-6-13-7-9-14(10-8-13)15-11-12-16(21-4-2)18(20)17(15)19/h13-18H,3-12H2,1-2H3
InChIKeyKRWDTHWJFUVJEU-UHFFFAOYSA-N
XLogP5.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.45
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-butoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane
CID 140626220
1-ethoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexane
CID 140565843
1-ethoxy-2,3-difluoro-4-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
CID 118592236
1-ethoxy-2,3-difluoro-4-(3-fluoro-4-pentoxycyclohexyl)cyclohexane
CID 118181725
1-ethoxy-2,3-difluoro-4-(3-fluoro-4-propoxycyclohexyl)cyclohexane
CID 118181664
2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexan-1-ol
CID 142486175
1-(4-butoxycyclohexyl)-2,3-difluoro-4-[[4-[(1S)-2-fluoro-4-methylcyclohexyl]cyclohexyl]methoxy]cyclohexane
CID 90437547
1-(4-ethoxycyclohexyl)-2-fluoro-4-pentylcyclohexane
CID 140706991
1-(4-ethoxy-3-fluorocyclohexyl)-2,3-difluoro-4-methoxycyclohexane
CID 118181702
(3R)-1-[4-[2-(4-butyl-3-fluorocyclohexyl)ethyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane
CID 90437445
(2S)-1-[4-[2-(2,3-difluoro-4-methylcyclohexyl)ethyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane
CID 90437368
1-[4-(1,1-difluoropropyl)cyclohexyl]-2,3-difluoro-4-propoxycyclohexane
CID 118971036

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorocyclohexane?
The IUPAC name of 1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorocyclohexane (CID 140565841) is 1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorocyclohexane.
What is the SMILES notation for 1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorocyclohexane?
The canonical SMILES for 1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorocyclohexane is CCCCC1CCC(C2CCC(OCC)C(F)C2F)CC1.
What is the InChIKey of 1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorocyclohexane?
The InChIKey is KRWDTHWJFUVJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32F2O/c1-3-5-6-13-7-9-14(10-8-13)15-11-12-16(21-4-2)18(20)17(15)19/h13-18H,3-12H2,1-2H3.
What are the key properties of 1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorocyclohexane?
1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorocyclohexane has a molecular weight of 302.45 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorocyclohexane is sourced from PubChem (CID 140565841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).