1-chloro-3-(1,1-difluoroethyl)-4-methoxy-2,5,6-trimethylbenzene

C12H15ClF2O — CID 116841612

IUPAC1-chloro-3-(1,1-difluoroethyl)-4-methoxy-2,5,6-trimethylbenzene
SMILESCOc1c(C)c(C)c(Cl)c(C)c1C(C)(F)F
InChIInChI=1S/C12H15ClF2O/c1-6-7(2)11(16-5)9(12(4,14)15)8(3)10(6)13/h1-5H3
InChIKeyIDXHEPBBDIBDPR-UHFFFAOYSA-N
MW248.70 g/mol
LogP4.39
Rot. Bonds2

About 1-chloro-3-(1,1-difluoroethyl)-4-methoxy-2,5,6-trimethylbenzene

1-chloro-3-(1,1-difluoroethyl)-4-methoxy-2,5,6-trimethylbenzene (PubChem CID 116841612) has the molecular formula C12H15ClF2O and a molecular weight of 248.70 g/mol. Its IUPAC name is 1-chloro-3-(1,1-difluoroethyl)-4-methoxy-2,5,6-trimethylbenzene.

Molecular Properties

Compound Name1-chloro-3-(1,1-difluoroethyl)-4-methoxy-2,5,6-trimethylbenzene
PubChem CID116841612
Molecular FormulaC12H15ClF2O
Molecular Weight248.70 g/mol
Exact Mass248.08
IUPAC Name1-chloro-3-(1,1-difluoroethyl)-4-methoxy-2,5,6-trimethylbenzene
SMILESCOc1c(C)c(C)c(Cl)c(C)c1C(C)(F)F
InChIInChI=1S/C12H15ClF2O/c1-6-7(2)11(16-5)9(12(4,14)15)8(3)10(6)13/h1-5H3
InChIKeyIDXHEPBBDIBDPR-UHFFFAOYSA-N
XLogP4.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.70
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-chloro-4-methoxy-2,3,6-trimethyl-5-(trifluoromethyl)benzene
CID 116964849
2-amino-1-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-2-methylpropan-1-one
CID 116915424
1-chloro-4-[1-chloro-1-(2,3,4,5,6-pentamethylphenyl)ethyl]-2,3,5,6-tetramethylbenzene
CID 135251989
1-chloro-4-methoxy-3-(methoxymethyl)-2,5,6-trimethylbenzene
CID 116932279
3-chloro-2,4,5-trimethyl-6-(trifluoromethoxy)aniline
CID 54008381
2-chloro-5-methoxy-3,4,6-trimethylaniline
CID 10655623
1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-1,1-difluoro-2-methylpropan-2-amine
CID 116839475
1-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-N,N'-dimethylmethanediamine
CID 116954431
N-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methyl]ethanamine
CID 115259388
1-(5-chloro-2-methoxy-3,4,6-trimethylanilino)propan-2-one
CID 115234523
3-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-2,2-dimethyloxirane
CID 116864133
1-bromo-3-(1,1-difluoropropyl)-4-methoxy-2,5,6-trimethylbenzene
CID 116841345

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(1,1-difluoroethyl)-4-methoxy-2,5,6-trimethylbenzene?
The IUPAC name of 1-chloro-3-(1,1-difluoroethyl)-4-methoxy-2,5,6-trimethylbenzene (CID 116841612) is 1-chloro-3-(1,1-difluoroethyl)-4-methoxy-2,5,6-trimethylbenzene.
What is the SMILES notation for 1-chloro-3-(1,1-difluoroethyl)-4-methoxy-2,5,6-trimethylbenzene?
The canonical SMILES for 1-chloro-3-(1,1-difluoroethyl)-4-methoxy-2,5,6-trimethylbenzene is COc1c(C)c(C)c(Cl)c(C)c1C(C)(F)F.
What is the InChIKey of 1-chloro-3-(1,1-difluoroethyl)-4-methoxy-2,5,6-trimethylbenzene?
The InChIKey is IDXHEPBBDIBDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF2O/c1-6-7(2)11(16-5)9(12(4,14)15)8(3)10(6)13/h1-5H3.
What are the key properties of 1-chloro-3-(1,1-difluoroethyl)-4-methoxy-2,5,6-trimethylbenzene?
1-chloro-3-(1,1-difluoroethyl)-4-methoxy-2,5,6-trimethylbenzene has a molecular weight of 248.70 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(1,1-difluoroethyl)-4-methoxy-2,5,6-trimethylbenzene is sourced from PubChem (CID 116841612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).