(5-methyl-2-propan-2-ylcyclohexyl) 2-(3,4-difluorophenyl)cyclopropane-1-carboxylate

C20H26F2O2 — CID 72786069

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2-(3,4-difluorophenyl)cyclopropane-1-carboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)C2CC2c2ccc(F)c(F)c2)C1
InChIInChI=1S/C20H26F2O2/c1-11(2)14-6-4-12(3)8-19(14)24-20(23)16-10-15(16)13-5-7-17(21)18(22)9-13/h5,7,9,11-12,14-16,19H,4,6,8,10H2,1-3H3
InChIKeySCHLPHPIGQOKEA-UHFFFAOYSA-N
MW336.42 g/mol
LogP5.07
Rot. Bonds4

About (5-methyl-2-propan-2-ylcyclohexyl) 2-(3,4-difluorophenyl)cyclopropane-1-carboxylate

(5-methyl-2-propan-2-ylcyclohexyl) 2-(3,4-difluorophenyl)cyclopropane-1-carboxylate (PubChem CID 72786069) has the molecular formula C20H26F2O2 and a molecular weight of 336.42 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-(3,4-difluorophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2-(3,4-difluorophenyl)cyclopropane-1-carboxylate
PubChem CID72786069
Molecular FormulaC20H26F2O2
Molecular Weight336.42 g/mol
Exact Mass336.19
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2-(3,4-difluorophenyl)cyclopropane-1-carboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)C2CC2c2ccc(F)c(F)c2)C1
InChIInChI=1S/C20H26F2O2/c1-11(2)14-6-4-12(3)8-19(14)24-20(23)16-10-15(16)13-5-7-17(21)18(22)9-13/h5,7,9,11-12,14-16,19H,4,6,8,10H2,1-3H3
InChIKeySCHLPHPIGQOKEA-UHFFFAOYSA-N
XLogP5.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.42
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-(3,4-difluorophenyl)cyclopropane-1-carboxylate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-(3,4-difluorophenyl)cyclopropane-1-carboxylate (CID 72786069) is (5-methyl-2-propan-2-ylcyclohexyl) 2-(3,4-difluorophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-(3,4-difluorophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-(3,4-difluorophenyl)cyclopropane-1-carboxylate is CC1CCC(C(C)C)C(OC(=O)C2CC2c2ccc(F)c(F)c2)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-(3,4-difluorophenyl)cyclopropane-1-carboxylate?
The InChIKey is SCHLPHPIGQOKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2O2/c1-11(2)14-6-4-12(3)8-19(14)24-20(23)16-10-15(16)13-5-7-17(21)18(22)9-13/h5,7,9,11-12,14-16,19H,4,6,8,10H2,1-3H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-(3,4-difluorophenyl)cyclopropane-1-carboxylate?
(5-methyl-2-propan-2-ylcyclohexyl) 2-(3,4-difluorophenyl)cyclopropane-1-carboxylate has a molecular weight of 336.42 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 2-(3,4-difluorophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 72786069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).