1-[4-[difluoro-(4-methylcyclohexyl)methoxy]-3-fluoro-2-(trifluoromethyl)phenyl]propan-1-one

C18H20F6O2 — CID 131991210

IUPAC1-[4-[difluoro-(4-methylcyclohexyl)methoxy]-3-fluoro-2-(trifluoromethyl)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OC(F)(F)C2CCC(C)CC2)c(F)c1C(F)(F)F
InChIInChI=1S/C18H20F6O2/c1-3-13(25)12-8-9-14(16(19)15(12)17(20,21)22)26-18(23,24)11-6-4-10(2)5-7-11/h8-11H,3-7H2,1-2H3
InChIKeyCUZXABGGSAVLEX-UHFFFAOYSA-N
MW382.34 g/mol
LogP6.24
Rot. Bonds5

About 1-[4-[difluoro-(4-methylcyclohexyl)methoxy]-3-fluoro-2-(trifluoromethyl)phenyl]propan-1-one

1-[4-[difluoro-(4-methylcyclohexyl)methoxy]-3-fluoro-2-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 131991210) has the molecular formula C18H20F6O2 and a molecular weight of 382.34 g/mol. Its IUPAC name is 1-[4-[difluoro-(4-methylcyclohexyl)methoxy]-3-fluoro-2-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[difluoro-(4-methylcyclohexyl)methoxy]-3-fluoro-2-(trifluoromethyl)phenyl]propan-1-one
PubChem CID131991210
Molecular FormulaC18H20F6O2
Molecular Weight382.34 g/mol
Exact Mass382.14
IUPAC Name1-[4-[difluoro-(4-methylcyclohexyl)methoxy]-3-fluoro-2-(trifluoromethyl)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OC(F)(F)C2CCC(C)CC2)c(F)c1C(F)(F)F
InChIInChI=1S/C18H20F6O2/c1-3-13(25)12-8-9-14(16(19)15(12)17(20,21)22)26-18(23,24)11-6-4-10(2)5-7-11/h8-11H,3-7H2,1-2H3
InChIKeyCUZXABGGSAVLEX-UHFFFAOYSA-N
XLogP6.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.34
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[difluoro-(4-methylcyclohexyl)methoxy]-3-fluoro-2-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 1-[4-[difluoro-(4-methylcyclohexyl)methoxy]-3-fluoro-2-(trifluoromethyl)phenyl]propan-1-one (CID 131991210) is 1-[4-[difluoro-(4-methylcyclohexyl)methoxy]-3-fluoro-2-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[difluoro-(4-methylcyclohexyl)methoxy]-3-fluoro-2-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 1-[4-[difluoro-(4-methylcyclohexyl)methoxy]-3-fluoro-2-(trifluoromethyl)phenyl]propan-1-one is CCC(=O)c1ccc(OC(F)(F)C2CCC(C)CC2)c(F)c1C(F)(F)F.
What is the InChIKey of 1-[4-[difluoro-(4-methylcyclohexyl)methoxy]-3-fluoro-2-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is CUZXABGGSAVLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F6O2/c1-3-13(25)12-8-9-14(16(19)15(12)17(20,21)22)26-18(23,24)11-6-4-10(2)5-7-11/h8-11H,3-7H2,1-2H3.
What are the key properties of 1-[4-[difluoro-(4-methylcyclohexyl)methoxy]-3-fluoro-2-(trifluoromethyl)phenyl]propan-1-one?
1-[4-[difluoro-(4-methylcyclohexyl)methoxy]-3-fluoro-2-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 382.34 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[difluoro-(4-methylcyclohexyl)methoxy]-3-fluoro-2-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 131991210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).