1-bromo-5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzene

C11H11BrClF3 — CID 169250106

IUPAC1-bromo-5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzene
SMILESCc1cc(C(C)(C)C(F)(F)F)c(Cl)cc1Br
InChIInChI=1S/C11H11BrClF3/c1-6-4-7(9(13)5-8(6)12)10(2,3)11(14,15)16/h4-5H,1-3H3
InChIKeyNUANYKOSEQACEP-UHFFFAOYSA-N
MW315.56 g/mol
LogP5.25
Rot. Bonds1

About 1-bromo-5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzene

1-bromo-5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzene (PubChem CID 169250106) has the molecular formula C11H11BrClF3 and a molecular weight of 315.56 g/mol. Its IUPAC name is 1-bromo-5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzene.

Molecular Properties

Compound Name1-bromo-5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzene
PubChem CID169250106
Molecular FormulaC11H11BrClF3
Molecular Weight315.56 g/mol
Exact Mass313.97
IUPAC Name1-bromo-5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzene
SMILESCc1cc(C(C)(C)C(F)(F)F)c(Cl)cc1Br
InChIInChI=1S/C11H11BrClF3/c1-6-4-7(9(13)5-8(6)12)10(2,3)11(14,15)16/h4-5H,1-3H3
InChIKeyNUANYKOSEQACEP-UHFFFAOYSA-N
XLogP5.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.56
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-bromo-5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)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-5-fluoro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzene
CID 169256259
1,5-dibromo-2-chloro-4-methylbenzene
CID 18927059
1-bromo-2-tert-butyl-4,5-dimethylbenzene
CID 23588940
1-bromo-5-(bromomethyl)-2-methyl-4-(trifluoromethyl)benzene
CID 171009269
5-bromo-4-methyl-2-(trifluoromethyl)benzaldehyde
CID 90394938
1-chloro-2-(1,1-difluoroethyl)-4-fluoro-5-methylbenzene
CID 116841620
2-[5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1H-1,6-naphthyridin-4-one
CID 169257028
4-bromo-2-chloro-5-methylbenzoyl chloride
CID 168975431
4-tert-butyl-2-methyl-6-(1,1,1-trifluoro-2-methylpropan-2-yl)phenol
CID 126701429
1-(4-bromo-2-methylbutan-2-yl)-2-chloro-4-fluoro-5-methylbenzene
CID 81050769
5-bromo-2-methyl-4-(trifluoromethyl)benzoyl chloride
CID 171009025
1-bromo-4-tert-butyl-2-methyl-3-(trifluoromethyl)benzene;1-bromo-4-tert-butyl-2-methyl-5-(trifluoromethyl)benzene
CID 170309179

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzene?
The IUPAC name of 1-bromo-5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzene (CID 169250106) is 1-bromo-5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzene.
What is the SMILES notation for 1-bromo-5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzene?
The canonical SMILES for 1-bromo-5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzene is Cc1cc(C(C)(C)C(F)(F)F)c(Cl)cc1Br.
What is the InChIKey of 1-bromo-5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzene?
The InChIKey is NUANYKOSEQACEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClF3/c1-6-4-7(9(13)5-8(6)12)10(2,3)11(14,15)16/h4-5H,1-3H3.
What are the key properties of 1-bromo-5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzene?
1-bromo-5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzene has a molecular weight of 315.56 g/mol, XLogP of 5.25, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzene is sourced from PubChem (CID 169250106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).