1-butoxy-2,3-difluoro-4-(2-fluoro-4-pentoxycyclohexyl)cyclohexane

C21H37F3O2 — CID 118181708

IUPAC1-butoxy-2,3-difluoro-4-(2-fluoro-4-pentoxycyclohexyl)cyclohexane
SMILESCCCCCOC1CCC(C2CCC(OCCCC)C(F)C2F)C(F)C1
InChIInChI=1S/C21H37F3O2/c1-3-5-7-13-25-15-8-9-16(18(22)14-15)17-10-11-19(21(24)20(17)23)26-12-6-4-2/h15-21H,3-14H2,1-2H3
InChIKeyUSYWNWRINQCMLS-UHFFFAOYSA-N
MW378.52 g/mol
LogP5.97
Rot. Bonds10

About 1-butoxy-2,3-difluoro-4-(2-fluoro-4-pentoxycyclohexyl)cyclohexane

1-butoxy-2,3-difluoro-4-(2-fluoro-4-pentoxycyclohexyl)cyclohexane (PubChem CID 118181708) has the molecular formula C21H37F3O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 1-butoxy-2,3-difluoro-4-(2-fluoro-4-pentoxycyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-butoxy-2,3-difluoro-4-(2-fluoro-4-pentoxycyclohexyl)cyclohexane
PubChem CID118181708
Molecular FormulaC21H37F3O2
Molecular Weight378.52 g/mol
Exact Mass378.27
IUPAC Name1-butoxy-2,3-difluoro-4-(2-fluoro-4-pentoxycyclohexyl)cyclohexane
SMILESCCCCCOC1CCC(C2CCC(OCCCC)C(F)C2F)C(F)C1
InChIInChI=1S/C21H37F3O2/c1-3-5-7-13-25-15-8-9-16(18(22)14-15)17-10-11-19(21(24)20(17)23)26-12-6-4-2/h15-21H,3-14H2,1-2H3
InChIKeyUSYWNWRINQCMLS-UHFFFAOYSA-N
XLogP5.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxy-2,3-difluoro-4-(3-fluoro-4-pentoxycyclohexyl)cyclohexane
CID 118181725
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
1-butoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane
CID 140626220
heptoxycyclopropane
CID 54099544
1-ethoxy-2,3-difluoro-4-(3-fluoro-4-propoxycyclohexyl)cyclohexane
CID 118181664
2,3-difluoro-1-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-propoxycyclohexane
CID 118592218
3-ethynoxy-4,6-difluoro-7-hexoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran
CID 140708418
1-butoxy-2,3-difluoro-4-[(4-methylcyclohexyl)methoxy]cyclohexane
CID 130256718
1-ethoxy-4-hexoxycyclohexane
CID 147022477
3-hexoxycyclopentan-1-amine
CID 79464533
1-ethoxy-2,3-difluoro-4-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
CID 118592236

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-2,3-difluoro-4-(2-fluoro-4-pentoxycyclohexyl)cyclohexane?
The IUPAC name of 1-butoxy-2,3-difluoro-4-(2-fluoro-4-pentoxycyclohexyl)cyclohexane (CID 118181708) is 1-butoxy-2,3-difluoro-4-(2-fluoro-4-pentoxycyclohexyl)cyclohexane.
What is the SMILES notation for 1-butoxy-2,3-difluoro-4-(2-fluoro-4-pentoxycyclohexyl)cyclohexane?
The canonical SMILES for 1-butoxy-2,3-difluoro-4-(2-fluoro-4-pentoxycyclohexyl)cyclohexane is CCCCCOC1CCC(C2CCC(OCCCC)C(F)C2F)C(F)C1.
What is the InChIKey of 1-butoxy-2,3-difluoro-4-(2-fluoro-4-pentoxycyclohexyl)cyclohexane?
The InChIKey is USYWNWRINQCMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37F3O2/c1-3-5-7-13-25-15-8-9-16(18(22)14-15)17-10-11-19(21(24)20(17)23)26-12-6-4-2/h15-21H,3-14H2,1-2H3.
What are the key properties of 1-butoxy-2,3-difluoro-4-(2-fluoro-4-pentoxycyclohexyl)cyclohexane?
1-butoxy-2,3-difluoro-4-(2-fluoro-4-pentoxycyclohexyl)cyclohexane has a molecular weight of 378.52 g/mol, XLogP of 5.97, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-2,3-difluoro-4-(2-fluoro-4-pentoxycyclohexyl)cyclohexane is sourced from PubChem (CID 118181708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).