1-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-methoxy-2-methylbenzene

C12H11BrF6O — CID 103310697

IUPAC1-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-methoxy-2-methylbenzene
SMILESCOc1ccc(C(Br)C(C(F)(F)F)C(F)(F)F)c(C)c1
InChIInChI=1S/C12H11BrF6O/c1-6-5-7(20-2)3-4-8(6)9(13)10(11(14,15)16)12(17,18)19/h3-5,9-10H,1-2H3
InChIKeyKZEWIGOXIQEJCN-UHFFFAOYSA-N
MW365.11 g/mol
LogP5.18
Rot. Bonds3

About 1-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-methoxy-2-methylbenzene

1-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-methoxy-2-methylbenzene (PubChem CID 103310697) has the molecular formula C12H11BrF6O and a molecular weight of 365.11 g/mol. Its IUPAC name is 1-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-methoxy-2-methylbenzene.

Molecular Properties

Compound Name1-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-methoxy-2-methylbenzene
PubChem CID103310697
Molecular FormulaC12H11BrF6O
Molecular Weight365.11 g/mol
Exact Mass363.99
IUPAC Name1-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-methoxy-2-methylbenzene
SMILESCOc1ccc(C(Br)C(C(F)(F)F)C(F)(F)F)c(C)c1
InChIInChI=1S/C12H11BrF6O/c1-6-5-7(20-2)3-4-8(6)9(13)10(11(14,15)16)12(17,18)19/h3-5,9-10H,1-2H3
InChIKeyKZEWIGOXIQEJCN-UHFFFAOYSA-N
XLogP5.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.11
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(1-bromopropyl)-4-methoxy-2-methylbenzene
CID 61097886
2,2,3,3-tetrafluoro-1-(4-methoxy-2-methylphenyl)propan-1-amine
CID 79660881
3,3,3-trifluoro-1-(4-methoxy-2-methylphenyl)propan-1-ol
CID 61101293
2,4-dibromo-1-[bromo-(4-methoxy-2-methylphenyl)methyl]benzene
CID 107958215
2-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-fluoro-1-methoxybenzene
CID 103310717
(S)-(4-methoxy-2-methylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171244237
2-fluoro-2-(4-methoxy-2-methylphenyl)ethanol
CID 105426307
1-[bromo-(3,5-dichlorophenyl)methyl]-4-methoxy-2-methylbenzene
CID 63438831
1-[bromo-(4-fluoro-3-methoxyphenyl)methyl]-4-methoxy-2-methylbenzene
CID 81284508
1-[bromo-(2-methoxy-5-methylphenyl)methyl]-4-methoxy-2-methylbenzene
CID 63438493
1-[bromo-(3-methylphenyl)methyl]-4-methoxy-2-methylbenzene
CID 63438702
1-[1-bromo-3-(4-methoxyphenyl)propyl]-4-methoxy-2-methylbenzene
CID 63438363

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-methoxy-2-methylbenzene?
The IUPAC name of 1-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-methoxy-2-methylbenzene (CID 103310697) is 1-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-methoxy-2-methylbenzene.
What is the SMILES notation for 1-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-methoxy-2-methylbenzene?
The canonical SMILES for 1-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-methoxy-2-methylbenzene is COc1ccc(C(Br)C(C(F)(F)F)C(F)(F)F)c(C)c1.
What is the InChIKey of 1-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-methoxy-2-methylbenzene?
The InChIKey is KZEWIGOXIQEJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF6O/c1-6-5-7(20-2)3-4-8(6)9(13)10(11(14,15)16)12(17,18)19/h3-5,9-10H,1-2H3.
What are the key properties of 1-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-methoxy-2-methylbenzene?
1-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-methoxy-2-methylbenzene has a molecular weight of 365.11 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-methoxy-2-methylbenzene is sourced from PubChem (CID 103310697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).