2-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-fluoro-1-methoxybenzene

C11H8BrF7O — CID 103310717

IUPAC2-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-fluoro-1-methoxybenzene
SMILESCOc1ccc(F)cc1C(Br)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H8BrF7O/c1-20-7-3-2-5(13)4-6(7)8(12)9(10(14,15)16)11(17,18)19/h2-4,8-9H,1H3
InChIKeyQSGWMOAVHLZJDV-UHFFFAOYSA-N
MW369.07 g/mol
LogP5.01
Rot. Bonds3

About 2-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-fluoro-1-methoxybenzene

2-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-fluoro-1-methoxybenzene (PubChem CID 103310717) has the molecular formula C11H8BrF7O and a molecular weight of 369.07 g/mol. Its IUPAC name is 2-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-fluoro-1-methoxybenzene.

Molecular Properties

Compound Name2-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-fluoro-1-methoxybenzene
PubChem CID103310717
Molecular FormulaC11H8BrF7O
Molecular Weight369.07 g/mol
Exact Mass367.96
IUPAC Name2-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-fluoro-1-methoxybenzene
SMILESCOc1ccc(F)cc1C(Br)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H8BrF7O/c1-20-7-3-2-5(13)4-6(7)8(12)9(10(14,15)16)11(17,18)19/h2-4,8-9H,1H3
InChIKeyQSGWMOAVHLZJDV-UHFFFAOYSA-N
XLogP5.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.07
LogP ≤ 55.01
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

(1R)-2,2,2-trifluoro-1-(5-fluoro-2-methoxyphenyl)ethanamine
CID 28966440
2-(1-chloro-2,2,2-trifluoroethyl)-4-fluoro-1-methoxybenzene
CID 61086434
4-fluoro-1-methoxy-2-propan-2-ylbenzene
CID 53399241
3,3,3-trifluoro-2-(5-fluoro-2-methoxyphenyl)propan-1-amine
CID 82534391
amino-(5-fluoro-2-methoxyphenyl)methanethiol
CID 116939436
(1R)-1-(5-fluoro-2-methoxyphenyl)ethanol
CID 26597266
5-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-1,2,3-trifluorobenzene
CID 63186895
3,3,3-trifluoro-1-(5-fluoro-2-methoxyphenyl)propan-1-ol
CID 61087261
(1S)-1-(5-fluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171241429
2-[bromo-(2-methoxyphenyl)methyl]-1,4-difluorobenzene
CID 61096891
1-bromo-2-[bromo-(5-bromo-2-methoxyphenyl)methyl]-4-fluorobenzene
CID 63435979
2-[bromo-(5-chloro-2-methoxyphenyl)methyl]-1,4-difluorobenzene
CID 63438875

Frequently Asked Questions

What is the IUPAC name of 2-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-fluoro-1-methoxybenzene?
The IUPAC name of 2-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-fluoro-1-methoxybenzene (CID 103310717) is 2-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-fluoro-1-methoxybenzene.
What is the SMILES notation for 2-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-fluoro-1-methoxybenzene?
The canonical SMILES for 2-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-fluoro-1-methoxybenzene is COc1ccc(F)cc1C(Br)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-fluoro-1-methoxybenzene?
The InChIKey is QSGWMOAVHLZJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF7O/c1-20-7-3-2-5(13)4-6(7)8(12)9(10(14,15)16)11(17,18)19/h2-4,8-9H,1H3.
What are the key properties of 2-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-fluoro-1-methoxybenzene?
2-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-fluoro-1-methoxybenzene has a molecular weight of 369.07 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-fluoro-1-methoxybenzene is sourced from PubChem (CID 103310717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).