4-[bromo-[3-(trifluoromethyl)phenyl]methyl]-2-fluoro-1-methoxybenzene

C15H11BrF4O — CID 63442755

IUPAC4-[bromo-[3-(trifluoromethyl)phenyl]methyl]-2-fluoro-1-methoxybenzene
SMILESCOc1ccc(C(Br)c2cccc(C(F)(F)F)c2)cc1F
InChIInChI=1S/C15H11BrF4O/c1-21-13-6-5-10(8-12(13)17)14(16)9-3-2-4-11(7-9)15(18,19)20/h2-8,14H,1H3
InChIKeyPNJXTCTVBGHNSG-UHFFFAOYSA-N
MW363.15 g/mol
LogP5.34
Rot. Bonds3

About 4-[bromo-[3-(trifluoromethyl)phenyl]methyl]-2-fluoro-1-methoxybenzene

4-[bromo-[3-(trifluoromethyl)phenyl]methyl]-2-fluoro-1-methoxybenzene (PubChem CID 63442755) has the molecular formula C15H11BrF4O and a molecular weight of 363.15 g/mol. Its IUPAC name is 4-[bromo-[3-(trifluoromethyl)phenyl]methyl]-2-fluoro-1-methoxybenzene.

Molecular Properties

Compound Name4-[bromo-[3-(trifluoromethyl)phenyl]methyl]-2-fluoro-1-methoxybenzene
PubChem CID63442755
Molecular FormulaC15H11BrF4O
Molecular Weight363.15 g/mol
Exact Mass361.99
IUPAC Name4-[bromo-[3-(trifluoromethyl)phenyl]methyl]-2-fluoro-1-methoxybenzene
SMILESCOc1ccc(C(Br)c2cccc(C(F)(F)F)c2)cc1F
InChIInChI=1S/C15H11BrF4O/c1-21-13-6-5-10(8-12(13)17)14(16)9-3-2-4-11(7-9)15(18,19)20/h2-8,14H,1H3
InChIKeyPNJXTCTVBGHNSG-UHFFFAOYSA-N
XLogP5.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.15
LogP ≤ 55.34
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

4-[bromo-[3-(trifluoromethyl)phenyl]methyl]-1,2-dimethylbenzene
CID 63435678
2-[bromo-[3-(trifluoromethyl)phenyl]methyl]-1-methoxy-4-methylbenzene
CID 63443637
4-[bromo-(4-methoxyphenyl)methyl]-2-fluoro-1-methoxybenzene
CID 61097600
1-[(R)-bromo(phenyl)methyl]-3-(trifluoromethyl)benzene
CID 124554901
1-bromo-2-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-3-fluorobenzene
CID 114560660
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 17427065
(3-bromophenyl)-(3-fluoro-4-methoxyphenyl)methanamine
CID 43474225
5-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-2,3-dihydro-1H-indene
CID 63440402
1-[1-bromo-2-(2-methoxyphenyl)ethyl]-3-(trifluoromethyl)benzene
CID 63542796
1-bromo-3-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-5-chlorobenzene
CID 107958819
2-fluoro-1-methoxy-4-(4,4,4-trifluorobutan-2-yl)benzene
CID 174252314
4-(1-bromo-2-methylbutyl)-2-fluoro-1-methoxybenzene
CID 61098601

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-[3-(trifluoromethyl)phenyl]methyl]-2-fluoro-1-methoxybenzene?
The IUPAC name of 4-[bromo-[3-(trifluoromethyl)phenyl]methyl]-2-fluoro-1-methoxybenzene (CID 63442755) is 4-[bromo-[3-(trifluoromethyl)phenyl]methyl]-2-fluoro-1-methoxybenzene.
What is the SMILES notation for 4-[bromo-[3-(trifluoromethyl)phenyl]methyl]-2-fluoro-1-methoxybenzene?
The canonical SMILES for 4-[bromo-[3-(trifluoromethyl)phenyl]methyl]-2-fluoro-1-methoxybenzene is COc1ccc(C(Br)c2cccc(C(F)(F)F)c2)cc1F.
What is the InChIKey of 4-[bromo-[3-(trifluoromethyl)phenyl]methyl]-2-fluoro-1-methoxybenzene?
The InChIKey is PNJXTCTVBGHNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF4O/c1-21-13-6-5-10(8-12(13)17)14(16)9-3-2-4-11(7-9)15(18,19)20/h2-8,14H,1H3.
What are the key properties of 4-[bromo-[3-(trifluoromethyl)phenyl]methyl]-2-fluoro-1-methoxybenzene?
4-[bromo-[3-(trifluoromethyl)phenyl]methyl]-2-fluoro-1-methoxybenzene has a molecular weight of 363.15 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-[3-(trifluoromethyl)phenyl]methyl]-2-fluoro-1-methoxybenzene is sourced from PubChem (CID 63442755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).