(3,5-difluorophenyl)-(1-ethoxy-4,4-dimethylcyclohexyl)methanone

C17H22F2O2 — CID 116750038

IUPAC(3,5-difluorophenyl)-(1-ethoxy-4,4-dimethylcyclohexyl)methanone
SMILESCCOC1(C(=O)c2cc(F)cc(F)c2)CCC(C)(C)CC1
InChIInChI=1S/C17H22F2O2/c1-4-21-17(7-5-16(2,3)6-8-17)15(20)12-9-13(18)11-14(19)10-12/h9-11H,4-8H2,1-3H3
InChIKeyAEZMGKICCMVGRK-UHFFFAOYSA-N
MW296.36 g/mol
LogP4.52
Rot. Bonds4

About (3,5-difluorophenyl)-(1-ethoxy-4,4-dimethylcyclohexyl)methanone

(3,5-difluorophenyl)-(1-ethoxy-4,4-dimethylcyclohexyl)methanone (PubChem CID 116750038) has the molecular formula C17H22F2O2 and a molecular weight of 296.36 g/mol. Its IUPAC name is (3,5-difluorophenyl)-(1-ethoxy-4,4-dimethylcyclohexyl)methanone.

Molecular Properties

Compound Name(3,5-difluorophenyl)-(1-ethoxy-4,4-dimethylcyclohexyl)methanone
PubChem CID116750038
Molecular FormulaC17H22F2O2
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name(3,5-difluorophenyl)-(1-ethoxy-4,4-dimethylcyclohexyl)methanone
SMILESCCOC1(C(=O)c2cc(F)cc(F)c2)CCC(C)(C)CC1
InChIInChI=1S/C17H22F2O2/c1-4-21-17(7-5-16(2,3)6-8-17)15(20)12-9-13(18)11-14(19)10-12/h9-11H,4-8H2,1-3H3
InChIKeyAEZMGKICCMVGRK-UHFFFAOYSA-N
XLogP4.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3,5-difluorophenyl)-(1-ethoxy-4,4-dimethylcyclohexyl)methanone?
The IUPAC name of (3,5-difluorophenyl)-(1-ethoxy-4,4-dimethylcyclohexyl)methanone (CID 116750038) is (3,5-difluorophenyl)-(1-ethoxy-4,4-dimethylcyclohexyl)methanone.
What is the SMILES notation for (3,5-difluorophenyl)-(1-ethoxy-4,4-dimethylcyclohexyl)methanone?
The canonical SMILES for (3,5-difluorophenyl)-(1-ethoxy-4,4-dimethylcyclohexyl)methanone is CCOC1(C(=O)c2cc(F)cc(F)c2)CCC(C)(C)CC1.
What is the InChIKey of (3,5-difluorophenyl)-(1-ethoxy-4,4-dimethylcyclohexyl)methanone?
The InChIKey is AEZMGKICCMVGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2O2/c1-4-21-17(7-5-16(2,3)6-8-17)15(20)12-9-13(18)11-14(19)10-12/h9-11H,4-8H2,1-3H3.
What are the key properties of (3,5-difluorophenyl)-(1-ethoxy-4,4-dimethylcyclohexyl)methanone?
(3,5-difluorophenyl)-(1-ethoxy-4,4-dimethylcyclohexyl)methanone has a molecular weight of 296.36 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluorophenyl)-(1-ethoxy-4,4-dimethylcyclohexyl)methanone is sourced from PubChem (CID 116750038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).