1-bromo-2-[3,4,4,4-tetrafluoro-1-methoxy-3-(trifluoromethyl)butyl]benzene

C12H10BrF7O — CID 156764357

IUPAC1-bromo-2-[3,4,4,4-tetrafluoro-1-methoxy-3-(trifluoromethyl)butyl]benzene
SMILESCOC(CC(F)(C(F)(F)F)C(F)(F)F)c1ccccc1Br
InChIInChI=1S/C12H10BrF7O/c1-21-9(7-4-2-3-5-8(7)13)6-10(14,11(15,16)17)12(18,19)20/h2-5,9H,6H2,1H3
InChIKeyBJRGAMYDRWUCMR-UHFFFAOYSA-N
MW383.10 g/mol
LogP5.36
Rot. Bonds4

About 1-bromo-2-[3,4,4,4-tetrafluoro-1-methoxy-3-(trifluoromethyl)butyl]benzene

1-bromo-2-[3,4,4,4-tetrafluoro-1-methoxy-3-(trifluoromethyl)butyl]benzene (PubChem CID 156764357) has the molecular formula C12H10BrF7O and a molecular weight of 383.10 g/mol. Its IUPAC name is 1-bromo-2-[3,4,4,4-tetrafluoro-1-methoxy-3-(trifluoromethyl)butyl]benzene.

Molecular Properties

Compound Name1-bromo-2-[3,4,4,4-tetrafluoro-1-methoxy-3-(trifluoromethyl)butyl]benzene
PubChem CID156764357
Molecular FormulaC12H10BrF7O
Molecular Weight383.10 g/mol
Exact Mass381.98
IUPAC Name1-bromo-2-[3,4,4,4-tetrafluoro-1-methoxy-3-(trifluoromethyl)butyl]benzene
SMILESCOC(CC(F)(C(F)(F)F)C(F)(F)F)c1ccccc1Br
InChIInChI=1S/C12H10BrF7O/c1-21-9(7-4-2-3-5-8(7)13)6-10(14,11(15,16)17)12(18,19)20/h2-5,9H,6H2,1H3
InChIKeyBJRGAMYDRWUCMR-UHFFFAOYSA-N
XLogP5.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.10
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-ethoxy-2-[3,4,4,4-tetrafluoro-1-methoxy-3-(trifluoromethyl)butyl]benzene
CID 156765471
1-(2-methylpropyl)-2-[3,4,4,4-tetrafluoro-1-methoxy-3-(trifluoromethyl)butyl]benzene
CID 156765327
1-[2-[3,4,4,4-tetrafluoro-1-methoxy-3-(trifluoromethyl)butyl]phenyl]ethanone
CID 156764400
2-(2-bromophenyl)-2-methoxy-N-methylethanamine
CID 62106932
3-(2-bromophenyl)-3-methoxypropanoic acid
CID 83844316
1-bromo-2-[2-bromo-1-(trifluoromethoxy)ethyl]benzene
CID 123131823
1-ethoxy-2-(3,3,4,4,4-pentafluoro-1-methoxybutyl)benzene
CID 156764387
1-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)-2-iodobenzene
CID 156763741
2-(2-bromophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanamine
CID 66276282
3,4,4,4-tetrafluoro-1-(2-methoxyphenyl)-3-(trifluoromethyl)butan-1-ol
CID 156764449
1-methyl-2-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene
CID 156763110
1-iodo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)benzene
CID 156764159

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[3,4,4,4-tetrafluoro-1-methoxy-3-(trifluoromethyl)butyl]benzene?
The IUPAC name of 1-bromo-2-[3,4,4,4-tetrafluoro-1-methoxy-3-(trifluoromethyl)butyl]benzene (CID 156764357) is 1-bromo-2-[3,4,4,4-tetrafluoro-1-methoxy-3-(trifluoromethyl)butyl]benzene.
What is the SMILES notation for 1-bromo-2-[3,4,4,4-tetrafluoro-1-methoxy-3-(trifluoromethyl)butyl]benzene?
The canonical SMILES for 1-bromo-2-[3,4,4,4-tetrafluoro-1-methoxy-3-(trifluoromethyl)butyl]benzene is COC(CC(F)(C(F)(F)F)C(F)(F)F)c1ccccc1Br.
What is the InChIKey of 1-bromo-2-[3,4,4,4-tetrafluoro-1-methoxy-3-(trifluoromethyl)butyl]benzene?
The InChIKey is BJRGAMYDRWUCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF7O/c1-21-9(7-4-2-3-5-8(7)13)6-10(14,11(15,16)17)12(18,19)20/h2-5,9H,6H2,1H3.
What are the key properties of 1-bromo-2-[3,4,4,4-tetrafluoro-1-methoxy-3-(trifluoromethyl)butyl]benzene?
1-bromo-2-[3,4,4,4-tetrafluoro-1-methoxy-3-(trifluoromethyl)butyl]benzene has a molecular weight of 383.10 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[3,4,4,4-tetrafluoro-1-methoxy-3-(trifluoromethyl)butyl]benzene is sourced from PubChem (CID 156764357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).