1-[2-(bromomethyl)-2-ethylhexyl]-4-(trifluoromethoxy)benzene

C16H22BrF3O — CID 66049793

IUPAC1-[2-(bromomethyl)-2-ethylhexyl]-4-(trifluoromethoxy)benzene
SMILESCCCCC(CC)(CBr)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H22BrF3O/c1-3-5-10-15(4-2,12-17)11-13-6-8-14(9-7-13)21-16(18,19)20/h6-9H,3-5,10-12H2,1-2H3
InChIKeySFSZHECYBRITGS-UHFFFAOYSA-N
MW367.25 g/mol
LogP6.11
Rot. Bonds8

About 1-[2-(bromomethyl)-2-ethylhexyl]-4-(trifluoromethoxy)benzene

1-[2-(bromomethyl)-2-ethylhexyl]-4-(trifluoromethoxy)benzene (PubChem CID 66049793) has the molecular formula C16H22BrF3O and a molecular weight of 367.25 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-2-ethylhexyl]-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-2-ethylhexyl]-4-(trifluoromethoxy)benzene
PubChem CID66049793
Molecular FormulaC16H22BrF3O
Molecular Weight367.25 g/mol
Exact Mass366.08
IUPAC Name1-[2-(bromomethyl)-2-ethylhexyl]-4-(trifluoromethoxy)benzene
SMILESCCCCC(CC)(CBr)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H22BrF3O/c1-3-5-10-15(4-2,12-17)11-13-6-8-14(9-7-13)21-16(18,19)20/h6-9H,3-5,10-12H2,1-2H3
InChIKeySFSZHECYBRITGS-UHFFFAOYSA-N
XLogP6.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.25
LogP ≤ 56.11
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

2-ethyl-2-[[4-(trifluoromethoxy)phenyl]methyl]hexan-1-ol
CID 66060409
1-[2-(bromomethyl)-2-ethylhexyl]-4-methylbenzene
CID 66050456
1-[2-(bromomethyl)-2-ethylhexyl]-3-fluorobenzene
CID 66050230
1-butyl-4-[[1,1-difluoro-2-[4-(trifluoromethoxy)phenyl]ethoxy]methyl]benzene
CID 139748785
1-pentyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]benzene
CID 18984117
1-[3-(bromomethyl)-3-ethylheptoxy]-4-methoxybenzene
CID 66049145
1-ethyl-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436313
[4-(bromomethyl)-4-ethyloctyl]benzene
CID 66047831
[2,2-bis(bromomethyl)-4-butoxybutyl]benzene
CID 79453191
5-(bromomethyl)-5-ethyldecane
CID 66050234
N,2-diethyl-2-[(4-fluorophenyl)methyl]hexan-1-amine
CID 55195481
1-[2-(bromomethyl)butyl]-4-(trifluoromethoxy)benzene
CID 66042252

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-2-ethylhexyl]-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-[2-(bromomethyl)-2-ethylhexyl]-4-(trifluoromethoxy)benzene (CID 66049793) is 1-[2-(bromomethyl)-2-ethylhexyl]-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-[2-(bromomethyl)-2-ethylhexyl]-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-[2-(bromomethyl)-2-ethylhexyl]-4-(trifluoromethoxy)benzene is CCCCC(CC)(CBr)Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[2-(bromomethyl)-2-ethylhexyl]-4-(trifluoromethoxy)benzene?
The InChIKey is SFSZHECYBRITGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrF3O/c1-3-5-10-15(4-2,12-17)11-13-6-8-14(9-7-13)21-16(18,19)20/h6-9H,3-5,10-12H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)-2-ethylhexyl]-4-(trifluoromethoxy)benzene?
1-[2-(bromomethyl)-2-ethylhexyl]-4-(trifluoromethoxy)benzene has a molecular weight of 367.25 g/mol, XLogP of 6.11, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-2-ethylhexyl]-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 66049793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).