4-(difluoromethoxy)-2-ethyl-1-methylbenzene;2-ethyl-1-methyl-4-propan-2-yloxybenzene;2-ethyl-1-methyl-4-(trifluoromethoxy)benzene

C32H41F5O3 — CID 91000762

IUPAC4-(difluoromethoxy)-2-ethyl-1-methylbenzene;2-ethyl-1-methyl-4-propan-2-yloxybenzene;2-ethyl-1-methyl-4-(trifluoromethoxy)benzene
SMILESCCc1cc(OC(C)C)ccc1C.CCc1cc(OC(F)(F)F)ccc1C.CCc1cc(OC(F)F)ccc1C
InChIInChI=1S/C12H18O.C10H11F3O.C10H12F2O/c1-5-11-8-12(13-9(2)3)7-6-10(11)4;1-3-8-6-9(5-4-7(8)2)14-10(11,12)13;1-3-8-6-9(13-10(11)12)5-4-7(8)2/h6-9H,5H2,1-4H3;4-6H,3H2,1-2H3;4-6,10H,3H2,1-2H3
InChIKeyBLLPACSTOCKNMB-UHFFFAOYSA-N
MW568.67 g/mol
LogP9.96
Rot. Bonds8

About 4-(difluoromethoxy)-2-ethyl-1-methylbenzene;2-ethyl-1-methyl-4-propan-2-yloxybenzene;2-ethyl-1-methyl-4-(trifluoromethoxy)benzene

4-(difluoromethoxy)-2-ethyl-1-methylbenzene;2-ethyl-1-methyl-4-propan-2-yloxybenzene;2-ethyl-1-methyl-4-(trifluoromethoxy)benzene (PubChem CID 91000762) has the molecular formula C32H41F5O3 and a molecular weight of 568.67 g/mol. Its IUPAC name is 4-(difluoromethoxy)-2-ethyl-1-methylbenzene;2-ethyl-1-methyl-4-propan-2-yloxybenzene;2-ethyl-1-methyl-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name4-(difluoromethoxy)-2-ethyl-1-methylbenzene;2-ethyl-1-methyl-4-propan-2-yloxybenzene;2-ethyl-1-methyl-4-(trifluoromethoxy)benzene
PubChem CID91000762
Molecular FormulaC32H41F5O3
Molecular Weight568.67 g/mol
Exact Mass568.30
IUPAC Name4-(difluoromethoxy)-2-ethyl-1-methylbenzene;2-ethyl-1-methyl-4-propan-2-yloxybenzene;2-ethyl-1-methyl-4-(trifluoromethoxy)benzene
SMILESCCc1cc(OC(C)C)ccc1C.CCc1cc(OC(F)(F)F)ccc1C.CCc1cc(OC(F)F)ccc1C
InChIInChI=1S/C12H18O.C10H11F3O.C10H12F2O/c1-5-11-8-12(13-9(2)3)7-6-10(11)4;1-3-8-6-9(5-4-7(8)2)14-10(11,12)13;1-3-8-6-9(13-10(11)12)5-4-7(8)2/h6-9H,5H2,1-4H3;4-6H,3H2,1-2H3;4-6,10H,3H2,1-2H3
InChIKeyBLLPACSTOCKNMB-UHFFFAOYSA-N
XLogP9.96
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.67
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[5-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]acetate
CID 170997918
2-(bromomethyl)-4-(difluoromethoxy)-1-(trifluoromethoxy)benzene
CID 170997723
ethyl 2-[2-ethyl-4-(trifluoromethoxy)phenyl]acetate
CID 170999189
5-[2-methyl-5-(trifluoromethoxy)phenyl]pentan-2-amine
CID 89494915
2-fluoro-4-[2-methyl-5-(trifluoromethoxy)phenyl]butan-1-amine
CID 89494916
ethyl 3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoate
CID 134632352
1-chloro-2-ethyl-4-(trifluoromethoxy)benzene
CID 70889099
2-(chloromethyl)-1-ethyl-4-(trifluoromethoxy)benzene
CID 170998693
methyl 2-[2-ethyl-4-(trifluoromethoxy)phenyl]acetate
CID 170999181
2-ethyl-4-(trifluoromethoxy)benzamide
CID 141054178
2-methyl-1-propan-2-yl-4-(trifluoromethoxy)benzene
CID 59734586
2-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]acetic acid
CID 170998746

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-2-ethyl-1-methylbenzene;2-ethyl-1-methyl-4-propan-2-yloxybenzene;2-ethyl-1-methyl-4-(trifluoromethoxy)benzene?
The IUPAC name of 4-(difluoromethoxy)-2-ethyl-1-methylbenzene;2-ethyl-1-methyl-4-propan-2-yloxybenzene;2-ethyl-1-methyl-4-(trifluoromethoxy)benzene (CID 91000762) is 4-(difluoromethoxy)-2-ethyl-1-methylbenzene;2-ethyl-1-methyl-4-propan-2-yloxybenzene;2-ethyl-1-methyl-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 4-(difluoromethoxy)-2-ethyl-1-methylbenzene;2-ethyl-1-methyl-4-propan-2-yloxybenzene;2-ethyl-1-methyl-4-(trifluoromethoxy)benzene?
The canonical SMILES for 4-(difluoromethoxy)-2-ethyl-1-methylbenzene;2-ethyl-1-methyl-4-propan-2-yloxybenzene;2-ethyl-1-methyl-4-(trifluoromethoxy)benzene is CCc1cc(OC(C)C)ccc1C.CCc1cc(OC(F)(F)F)ccc1C.CCc1cc(OC(F)F)ccc1C.
What is the InChIKey of 4-(difluoromethoxy)-2-ethyl-1-methylbenzene;2-ethyl-1-methyl-4-propan-2-yloxybenzene;2-ethyl-1-methyl-4-(trifluoromethoxy)benzene?
The InChIKey is BLLPACSTOCKNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O.C10H11F3O.C10H12F2O/c1-5-11-8-12(13-9(2)3)7-6-10(11)4;1-3-8-6-9(5-4-7(8)2)14-10(11,12)13;1-3-8-6-9(13-10(11)12)5-4-7(8)2/h6-9H,5H2,1-4H3;4-6H,3H2,1-2H3;4-6,10H,3H2,1-2H3.
What are the key properties of 4-(difluoromethoxy)-2-ethyl-1-methylbenzene;2-ethyl-1-methyl-4-propan-2-yloxybenzene;2-ethyl-1-methyl-4-(trifluoromethoxy)benzene?
4-(difluoromethoxy)-2-ethyl-1-methylbenzene;2-ethyl-1-methyl-4-propan-2-yloxybenzene;2-ethyl-1-methyl-4-(trifluoromethoxy)benzene has a molecular weight of 568.67 g/mol, XLogP of 9.96, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-2-ethyl-1-methylbenzene;2-ethyl-1-methyl-4-propan-2-yloxybenzene;2-ethyl-1-methyl-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 91000762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).