4-bromo-1-methoxy-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzene

C11H12BrF3O2 — CID 66276996

IUPAC4-bromo-1-methoxy-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzene
SMILESCOc1ccc(Br)cc1COC(C)C(F)(F)F
InChIInChI=1S/C11H12BrF3O2/c1-7(11(13,14)15)17-6-8-5-9(12)3-4-10(8)16-2/h3-5,7H,6H2,1-2H3
InChIKeyPWQKIQGPPPDDPH-UHFFFAOYSA-N
MW313.11 g/mol
LogP3.93
Rot. Bonds4

About 4-bromo-1-methoxy-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzene

4-bromo-1-methoxy-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzene (PubChem CID 66276996) has the molecular formula C11H12BrF3O2 and a molecular weight of 313.11 g/mol. Its IUPAC name is 4-bromo-1-methoxy-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzene.

Molecular Properties

Compound Name4-bromo-1-methoxy-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzene
PubChem CID66276996
Molecular FormulaC11H12BrF3O2
Molecular Weight313.11 g/mol
Exact Mass312.00
IUPAC Name4-bromo-1-methoxy-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzene
SMILESCOc1ccc(Br)cc1COC(C)C(F)(F)F
InChIInChI=1S/C11H12BrF3O2/c1-7(11(13,14)15)17-6-8-5-9(12)3-4-10(8)16-2/h3-5,7H,6H2,1-2H3
InChIKeyPWQKIQGPPPDDPH-UHFFFAOYSA-N
XLogP3.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.11
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4-methoxy-3-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]methyl]propan-1-amine
CID 66276951
3-[4-methoxy-3-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]prop-2-enoic acid
CID 77102521
4-bromo-2-(2,2-difluoroethoxymethyl)-1-methoxybenzene
CID 82006552
(5-bromo-2-methoxyphenyl)methyl 2,2,2-trifluoroacetate
CID 91742074
1-(5-bromo-2-methoxyphenyl)propan-2-amine
CID 43141128
2-[(5-bromo-2-methoxyphenyl)methoxy]-1,4-difluorobenzene
CID 63458235
2-methoxy-5-(1,1,1-trifluoropropan-2-yloxymethyl)benzoic acid
CID 66277064
4-bromo-2-[(4-butan-2-ylphenoxy)methyl]-1-methoxybenzene
CID 107667675
2-[2,2-bis(bromomethyl)-3-methylbutyl]-4-bromo-1-methoxybenzene
CID 79455463
3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-methoxyaniline
CID 102721686
propan-2-yl 2-(5-bromo-2-methoxyphenyl)acetate
CID 82550039
3-(5-bromo-2-methoxyphenyl)-2-fluoro-2-methylpropan-1-amine
CID 112565229

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methoxy-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzene?
The IUPAC name of 4-bromo-1-methoxy-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzene (CID 66276996) is 4-bromo-1-methoxy-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzene.
What is the SMILES notation for 4-bromo-1-methoxy-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzene?
The canonical SMILES for 4-bromo-1-methoxy-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzene is COc1ccc(Br)cc1COC(C)C(F)(F)F.
What is the InChIKey of 4-bromo-1-methoxy-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzene?
The InChIKey is PWQKIQGPPPDDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3O2/c1-7(11(13,14)15)17-6-8-5-9(12)3-4-10(8)16-2/h3-5,7H,6H2,1-2H3.
What are the key properties of 4-bromo-1-methoxy-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzene?
4-bromo-1-methoxy-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzene has a molecular weight of 313.11 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methoxy-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzene is sourced from PubChem (CID 66276996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).