1-bromo-5-[(E)-4-ethylhept-3-en-3-yl]-4-methyl-2-(trifluoromethoxy)benzene

C17H22BrF3O — CID 155108386

IUPAC1-bromo-5-[(E)-4-ethylhept-3-en-3-yl]-4-methyl-2-(trifluoromethoxy)benzene
SMILESCCC/C(CC)=C(\CC)c1cc(Br)c(OC(F)(F)F)cc1C
InChIInChI=1S/C17H22BrF3O/c1-5-8-12(6-2)13(7-3)14-10-15(18)16(9-11(14)4)22-17(19,20)21/h9-10H,5-8H2,1-4H3/b13-12+
InChIKeyGOLJWHVJFMHKQY-OUKQBFOZSA-N
MW379.26 g/mol
LogP7.03
Rot. Bonds6

About 1-bromo-5-[(E)-4-ethylhept-3-en-3-yl]-4-methyl-2-(trifluoromethoxy)benzene

1-bromo-5-[(E)-4-ethylhept-3-en-3-yl]-4-methyl-2-(trifluoromethoxy)benzene (PubChem CID 155108386) has the molecular formula C17H22BrF3O and a molecular weight of 379.26 g/mol. Its IUPAC name is 1-bromo-5-[(E)-4-ethylhept-3-en-3-yl]-4-methyl-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-bromo-5-[(E)-4-ethylhept-3-en-3-yl]-4-methyl-2-(trifluoromethoxy)benzene
PubChem CID155108386
Molecular FormulaC17H22BrF3O
Molecular Weight379.26 g/mol
Exact Mass378.08
IUPAC Name1-bromo-5-[(E)-4-ethylhept-3-en-3-yl]-4-methyl-2-(trifluoromethoxy)benzene
SMILESCCC/C(CC)=C(\CC)c1cc(Br)c(OC(F)(F)F)cc1C
InChIInChI=1S/C17H22BrF3O/c1-5-8-12(6-2)13(7-3)14-10-15(18)16(9-11(14)4)22-17(19,20)21/h9-10H,5-8H2,1-4H3/b13-12+
InChIKeyGOLJWHVJFMHKQY-OUKQBFOZSA-N
XLogP7.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.26
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-bromo-5-[(E)-4-ethylhept-3-en-3-yl]-4-methyl-2-(trifluoromethoxy)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-bromo-2,4-dimethyl-5-(4-propylhept-3-en-3-yl)benzene
CID 155108237
1-[5-bromo-2-fluoro-4-(trifluoromethoxy)phenyl]ethanone
CID 131629056
1-[2,5-dibromo-4-(trifluoromethoxy)phenyl]ethanone
CID 171005603
N'-[3-bromo-4-(trifluoromethoxy)phenyl]butanimidamide
CID 107336773
2-bromo-1-[3-bromo-4-(trifluoromethoxy)phenyl]hexan-3-one
CID 107336755
1-[5-bromo-2-(trifluoromethoxy)phenyl]propan-1-one
CID 70699568
methyl 2,4-dibromo-5-(trifluoromethoxy)benzoate
CID 18925647
1-[2-bromo-5-methyl-4-(trifluoromethoxy)phenyl]ethanone
CID 171000680
4-bromo-2-methyl-6-(trifluoromethoxy)phenol;ethane
CID 144770894
4-bromo-5-(trifluoromethoxy)benzene-1,2-diamine
CID 26985379
5-bromo-2-fluoro-4-(trifluoromethoxy)phenol
CID 130863182
4-bromo-1-methyl-2-(trifluoromethoxy)benzene;ethane
CID 143646711

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-[(E)-4-ethylhept-3-en-3-yl]-4-methyl-2-(trifluoromethoxy)benzene?
The IUPAC name of 1-bromo-5-[(E)-4-ethylhept-3-en-3-yl]-4-methyl-2-(trifluoromethoxy)benzene (CID 155108386) is 1-bromo-5-[(E)-4-ethylhept-3-en-3-yl]-4-methyl-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-bromo-5-[(E)-4-ethylhept-3-en-3-yl]-4-methyl-2-(trifluoromethoxy)benzene?
The canonical SMILES for 1-bromo-5-[(E)-4-ethylhept-3-en-3-yl]-4-methyl-2-(trifluoromethoxy)benzene is CCC/C(CC)=C(\CC)c1cc(Br)c(OC(F)(F)F)cc1C.
What is the InChIKey of 1-bromo-5-[(E)-4-ethylhept-3-en-3-yl]-4-methyl-2-(trifluoromethoxy)benzene?
The InChIKey is GOLJWHVJFMHKQY-OUKQBFOZSA-N. The full InChI is InChI=1S/C17H22BrF3O/c1-5-8-12(6-2)13(7-3)14-10-15(18)16(9-11(14)4)22-17(19,20)21/h9-10H,5-8H2,1-4H3/b13-12+.
What are the key properties of 1-bromo-5-[(E)-4-ethylhept-3-en-3-yl]-4-methyl-2-(trifluoromethoxy)benzene?
1-bromo-5-[(E)-4-ethylhept-3-en-3-yl]-4-methyl-2-(trifluoromethoxy)benzene has a molecular weight of 379.26 g/mol, XLogP of 7.03, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-[(E)-4-ethylhept-3-en-3-yl]-4-methyl-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 155108386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).