1-ethoxy-2,3-difluoro-4-(3-fluoro-4-propoxycyclohexyl)cyclohexane

C17H29F3O2 — CID 118181664

IUPAC1-ethoxy-2,3-difluoro-4-(3-fluoro-4-propoxycyclohexyl)cyclohexane
SMILESCCCOC1CCC(C2CCC(OCC)C(F)C2F)CC1F
InChIInChI=1S/C17H29F3O2/c1-3-9-22-14-7-5-11(10-13(14)18)12-6-8-15(21-4-2)17(20)16(12)19/h11-17H,3-10H2,1-2H3
InChIKeyPVUXMCBMESTDNE-UHFFFAOYSA-N
MW322.41 g/mol
LogP4.41
Rot. Bonds6

About 1-ethoxy-2,3-difluoro-4-(3-fluoro-4-propoxycyclohexyl)cyclohexane

1-ethoxy-2,3-difluoro-4-(3-fluoro-4-propoxycyclohexyl)cyclohexane (PubChem CID 118181664) has the molecular formula C17H29F3O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-ethoxy-2,3-difluoro-4-(3-fluoro-4-propoxycyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-ethoxy-2,3-difluoro-4-(3-fluoro-4-propoxycyclohexyl)cyclohexane
PubChem CID118181664
Molecular FormulaC17H29F3O2
Molecular Weight322.41 g/mol
Exact Mass322.21
IUPAC Name1-ethoxy-2,3-difluoro-4-(3-fluoro-4-propoxycyclohexyl)cyclohexane
SMILESCCCOC1CCC(C2CCC(OCC)C(F)C2F)CC1F
InChIInChI=1S/C17H29F3O2/c1-3-9-22-14-7-5-11(10-13(14)18)12-6-8-15(21-4-2)17(20)16(12)19/h11-17H,3-10H2,1-2H3
InChIKeyPVUXMCBMESTDNE-UHFFFAOYSA-N
XLogP4.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-ethoxy-2,3-difluoro-4-(3-fluoro-4-pentoxycyclohexyl)cyclohexane
CID 118181725
2,3-difluoro-1-(3-fluoro-4-propoxycyclohexyl)-4-methoxycyclohexane
CID 118181680
2,3-difluoro-1-(3-fluoro-4-prop-2-enoxycyclohexyl)-4-propoxycyclohexane
CID 118181731
1-(4-ethoxy-3-fluorocyclohexyl)-2,3-difluoro-4-methoxycyclohexane
CID 118181702
2,3-difluoro-1-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-propoxycyclohexane
CID 118592218
1-ethoxy-2,3-difluoro-4-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
CID 118592236
1-[4-(1,1-difluoropropyl)cyclohexyl]-2,3-difluoro-4-propoxycyclohexane
CID 118971036
1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorocyclohexane
CID 140565841
1-butoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane
CID 140626220
1-butoxy-2,3-difluoro-4-(2-fluoro-4-pentoxycyclohexyl)cyclohexane
CID 118181708
1-(4-butoxycyclohexyl)-2,3-difluoro-4-[[4-[(1S)-2-fluoro-4-methylcyclohexyl]cyclohexyl]methoxy]cyclohexane
CID 90437547
1-(4-but-2-enoxy-2-fluorocyclohexyl)-4-ethoxy-2,3-difluorocyclohexane
CID 138631321

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2,3-difluoro-4-(3-fluoro-4-propoxycyclohexyl)cyclohexane?
The IUPAC name of 1-ethoxy-2,3-difluoro-4-(3-fluoro-4-propoxycyclohexyl)cyclohexane (CID 118181664) is 1-ethoxy-2,3-difluoro-4-(3-fluoro-4-propoxycyclohexyl)cyclohexane.
What is the SMILES notation for 1-ethoxy-2,3-difluoro-4-(3-fluoro-4-propoxycyclohexyl)cyclohexane?
The canonical SMILES for 1-ethoxy-2,3-difluoro-4-(3-fluoro-4-propoxycyclohexyl)cyclohexane is CCCOC1CCC(C2CCC(OCC)C(F)C2F)CC1F.
What is the InChIKey of 1-ethoxy-2,3-difluoro-4-(3-fluoro-4-propoxycyclohexyl)cyclohexane?
The InChIKey is PVUXMCBMESTDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F3O2/c1-3-9-22-14-7-5-11(10-13(14)18)12-6-8-15(21-4-2)17(20)16(12)19/h11-17H,3-10H2,1-2H3.
What are the key properties of 1-ethoxy-2,3-difluoro-4-(3-fluoro-4-propoxycyclohexyl)cyclohexane?
1-ethoxy-2,3-difluoro-4-(3-fluoro-4-propoxycyclohexyl)cyclohexane has a molecular weight of 322.41 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2,3-difluoro-4-(3-fluoro-4-propoxycyclohexyl)cyclohexane is sourced from PubChem (CID 118181664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).