(3,4-difluorophenyl) 4-(oxiran-2-ylmethoxy)cyclohexane-1-carboxylate

C16H18F2O4 — CID 59790892

IUPAC(3,4-difluorophenyl) 4-(oxiran-2-ylmethoxy)cyclohexane-1-carboxylate
SMILESO=C(Oc1ccc(F)c(F)c1)C1CCC(OCC2CO2)CC1
InChIInChI=1S/C16H18F2O4/c17-14-6-5-12(7-15(14)18)22-16(19)10-1-3-11(4-2-10)20-8-13-9-21-13/h5-7,10-11,13H,1-4,8-9H2
InChIKeyOGAZQUCOGSUNLH-UHFFFAOYSA-N
MW312.31 g/mol
LogP2.84
Rot. Bonds5

About (3,4-difluorophenyl) 4-(oxiran-2-ylmethoxy)cyclohexane-1-carboxylate

(3,4-difluorophenyl) 4-(oxiran-2-ylmethoxy)cyclohexane-1-carboxylate (PubChem CID 59790892) has the molecular formula C16H18F2O4 and a molecular weight of 312.31 g/mol. Its IUPAC name is (3,4-difluorophenyl) 4-(oxiran-2-ylmethoxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(3,4-difluorophenyl) 4-(oxiran-2-ylmethoxy)cyclohexane-1-carboxylate
PubChem CID59790892
Molecular FormulaC16H18F2O4
Molecular Weight312.31 g/mol
Exact Mass312.12
IUPAC Name(3,4-difluorophenyl) 4-(oxiran-2-ylmethoxy)cyclohexane-1-carboxylate
SMILESO=C(Oc1ccc(F)c(F)c1)C1CCC(OCC2CO2)CC1
InChIInChI=1S/C16H18F2O4/c17-14-6-5-12(7-15(14)18)22-16(19)10-1-3-11(4-2-10)20-8-13-9-21-13/h5-7,10-11,13H,1-4,8-9H2
InChIKeyOGAZQUCOGSUNLH-UHFFFAOYSA-N
XLogP2.84
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(4-cyano-3,5-difluorophenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate
CID 59790594
[4-[[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]oxymethoxy]phenyl] 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate
CID 59791083
(3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen
CID 161466235
(2,3-difluoro-4-methylphenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate
CID 59790802
(3,4-difluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate;molecular hydrogen;(3,4,5-trifluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate
CID 159773251
[4-(cyclopropanecarbonyloxy)-2-fluorophenyl]boronic acid
CID 174763005
[7-(cyclopropanecarbonyloxy)naphthalen-2-yl] cyclopropanecarboxylate
CID 21495442
[3-fluoro-4-(4-fluorophenyl)phenyl] 4-hexoxycyclohexane-1-carboxylate
CID 57288769
(6,7-difluoronaphthalen-2-yl) 4-heptylcyclohexane-1-carboxylate
CID 139853971
(4-cyano-3,5-difluorophenyl) 4-[(4-hexoxycyclohexyl)methoxy]cyclohexane-1-carboxylate
CID 20638183
(4-cyano-3-fluorophenyl) 4-ethylcyclohexane-1-carboxylate
CID 50999313
[4-(3,4-difluorophenyl)phenyl] 4-prop-2-enylcyclohexane-1-carboxylate
CID 70378138

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl) 4-(oxiran-2-ylmethoxy)cyclohexane-1-carboxylate?
The IUPAC name of (3,4-difluorophenyl) 4-(oxiran-2-ylmethoxy)cyclohexane-1-carboxylate (CID 59790892) is (3,4-difluorophenyl) 4-(oxiran-2-ylmethoxy)cyclohexane-1-carboxylate.
What is the SMILES notation for (3,4-difluorophenyl) 4-(oxiran-2-ylmethoxy)cyclohexane-1-carboxylate?
The canonical SMILES for (3,4-difluorophenyl) 4-(oxiran-2-ylmethoxy)cyclohexane-1-carboxylate is O=C(Oc1ccc(F)c(F)c1)C1CCC(OCC2CO2)CC1.
What is the InChIKey of (3,4-difluorophenyl) 4-(oxiran-2-ylmethoxy)cyclohexane-1-carboxylate?
The InChIKey is OGAZQUCOGSUNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2O4/c17-14-6-5-12(7-15(14)18)22-16(19)10-1-3-11(4-2-10)20-8-13-9-21-13/h5-7,10-11,13H,1-4,8-9H2.
What are the key properties of (3,4-difluorophenyl) 4-(oxiran-2-ylmethoxy)cyclohexane-1-carboxylate?
(3,4-difluorophenyl) 4-(oxiran-2-ylmethoxy)cyclohexane-1-carboxylate has a molecular weight of 312.31 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl) 4-(oxiran-2-ylmethoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 59790892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).