1-bromo-3-(cyclopropylmethylsulfanyl)-2-methyl-4-(trifluoromethyl)benzene

C12H12BrF3S — CID 118524889

IUPAC1-bromo-3-(cyclopropylmethylsulfanyl)-2-methyl-4-(trifluoromethyl)benzene
SMILESCc1c(Br)ccc(C(F)(F)F)c1SCC1CC1
InChIInChI=1S/C12H12BrF3S/c1-7-10(13)5-4-9(12(14,15)16)11(7)17-6-8-2-3-8/h4-5,8H,2-3,6H2,1H3
InChIKeyAIGAAVROJUOCNB-UHFFFAOYSA-N
MW325.19 g/mol
LogP5.28
Rot. Bonds3

About 1-bromo-3-(cyclopropylmethylsulfanyl)-2-methyl-4-(trifluoromethyl)benzene

1-bromo-3-(cyclopropylmethylsulfanyl)-2-methyl-4-(trifluoromethyl)benzene (PubChem CID 118524889) has the molecular formula C12H12BrF3S and a molecular weight of 325.19 g/mol. Its IUPAC name is 1-bromo-3-(cyclopropylmethylsulfanyl)-2-methyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-3-(cyclopropylmethylsulfanyl)-2-methyl-4-(trifluoromethyl)benzene
PubChem CID118524889
Molecular FormulaC12H12BrF3S
Molecular Weight325.19 g/mol
Exact Mass323.98
IUPAC Name1-bromo-3-(cyclopropylmethylsulfanyl)-2-methyl-4-(trifluoromethyl)benzene
SMILESCc1c(Br)ccc(C(F)(F)F)c1SCC1CC1
InChIInChI=1S/C12H12BrF3S/c1-7-10(13)5-4-9(12(14,15)16)11(7)17-6-8-2-3-8/h4-5,8H,2-3,6H2,1H3
InChIKeyAIGAAVROJUOCNB-UHFFFAOYSA-N
XLogP5.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.19
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-bromo-3-(cyclopropylmethylsulfanyl)-2-methyl-4-(trifluoromethyl)benzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(cyclopropylmethylsulfanyl)-2-methyl-4-(trifluoromethyl)benzene?
The IUPAC name of 1-bromo-3-(cyclopropylmethylsulfanyl)-2-methyl-4-(trifluoromethyl)benzene (CID 118524889) is 1-bromo-3-(cyclopropylmethylsulfanyl)-2-methyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-bromo-3-(cyclopropylmethylsulfanyl)-2-methyl-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-bromo-3-(cyclopropylmethylsulfanyl)-2-methyl-4-(trifluoromethyl)benzene is Cc1c(Br)ccc(C(F)(F)F)c1SCC1CC1.
What is the InChIKey of 1-bromo-3-(cyclopropylmethylsulfanyl)-2-methyl-4-(trifluoromethyl)benzene?
The InChIKey is AIGAAVROJUOCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3S/c1-7-10(13)5-4-9(12(14,15)16)11(7)17-6-8-2-3-8/h4-5,8H,2-3,6H2,1H3.
What are the key properties of 1-bromo-3-(cyclopropylmethylsulfanyl)-2-methyl-4-(trifluoromethyl)benzene?
1-bromo-3-(cyclopropylmethylsulfanyl)-2-methyl-4-(trifluoromethyl)benzene has a molecular weight of 325.19 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(cyclopropylmethylsulfanyl)-2-methyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 118524889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).