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

C19H31F3O2 — CID 118181701

IUPAC1-butoxy-2,3-difluoro-4-(3-fluoro-4-prop-2-enoxycyclohexyl)cyclohexane
SMILESC=CCOC1CCC(C2CCC(OCCCC)C(F)C2F)CC1F
InChIInChI=1S/C19H31F3O2/c1-3-5-11-24-17-9-7-14(18(21)19(17)22)13-6-8-16(15(20)12-13)23-10-4-2/h4,13-19H,2-3,5-12H2,1H3
InChIKeyZIYCRAOCOSRSTK-UHFFFAOYSA-N
MW348.45 g/mol
LogP4.97
Rot. Bonds8

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

1-butoxy-2,3-difluoro-4-(3-fluoro-4-prop-2-enoxycyclohexyl)cyclohexane (PubChem CID 118181701) has the molecular formula C19H31F3O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-butoxy-2,3-difluoro-4-(3-fluoro-4-prop-2-enoxycyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-butoxy-2,3-difluoro-4-(3-fluoro-4-prop-2-enoxycyclohexyl)cyclohexane
PubChem CID118181701
Molecular FormulaC19H31F3O2
Molecular Weight348.45 g/mol
Exact Mass348.23
IUPAC Name1-butoxy-2,3-difluoro-4-(3-fluoro-4-prop-2-enoxycyclohexyl)cyclohexane
SMILESC=CCOC1CCC(C2CCC(OCCCC)C(F)C2F)CC1F
InChIInChI=1S/C19H31F3O2/c1-3-5-11-24-17-9-7-14(18(21)19(17)22)13-6-8-16(15(20)12-13)23-10-4-2/h4,13-19H,2-3,5-12H2,1H3
InChIKeyZIYCRAOCOSRSTK-UHFFFAOYSA-N
XLogP4.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butoxy-2,3-difluoro-4-(3-fluoro-4-prop-2-enoxycyclohexyl)cyclohexane?
The IUPAC name of 1-butoxy-2,3-difluoro-4-(3-fluoro-4-prop-2-enoxycyclohexyl)cyclohexane (CID 118181701) is 1-butoxy-2,3-difluoro-4-(3-fluoro-4-prop-2-enoxycyclohexyl)cyclohexane.
What is the SMILES notation for 1-butoxy-2,3-difluoro-4-(3-fluoro-4-prop-2-enoxycyclohexyl)cyclohexane?
The canonical SMILES for 1-butoxy-2,3-difluoro-4-(3-fluoro-4-prop-2-enoxycyclohexyl)cyclohexane is C=CCOC1CCC(C2CCC(OCCCC)C(F)C2F)CC1F.
What is the InChIKey of 1-butoxy-2,3-difluoro-4-(3-fluoro-4-prop-2-enoxycyclohexyl)cyclohexane?
The InChIKey is ZIYCRAOCOSRSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F3O2/c1-3-5-11-24-17-9-7-14(18(21)19(17)22)13-6-8-16(15(20)12-13)23-10-4-2/h4,13-19H,2-3,5-12H2,1H3.
What are the key properties of 1-butoxy-2,3-difluoro-4-(3-fluoro-4-prop-2-enoxycyclohexyl)cyclohexane?
1-butoxy-2,3-difluoro-4-(3-fluoro-4-prop-2-enoxycyclohexyl)cyclohexane has a molecular weight of 348.45 g/mol, XLogP of 4.97, 8 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-(3-fluoro-4-prop-2-enoxycyclohexyl)cyclohexane is sourced from PubChem (CID 118181701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).