1-bromo-2-ethyl-4-(trifluoromethyl)benzene

C9H8BrF3 — CID 91291474

IUPAC1-bromo-2-ethyl-4-(trifluoromethyl)benzene
SMILESCCc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C9H8BrF3/c1-2-6-5-7(9(11,12)13)3-4-8(6)10/h3-5H,2H2,1H3
InChIKeyDIGDBCRKWROFCN-UHFFFAOYSA-N
MW253.06 g/mol
LogP4.03
Rot. Bonds1

About 1-bromo-2-ethyl-4-(trifluoromethyl)benzene

1-bromo-2-ethyl-4-(trifluoromethyl)benzene (PubChem CID 91291474) has the molecular formula C9H8BrF3 and a molecular weight of 253.06 g/mol. Its IUPAC name is 1-bromo-2-ethyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-2-ethyl-4-(trifluoromethyl)benzene
PubChem CID91291474
Molecular FormulaC9H8BrF3
Molecular Weight253.06 g/mol
Exact Mass251.98
IUPAC Name1-bromo-2-ethyl-4-(trifluoromethyl)benzene
SMILESCCc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C9H8BrF3/c1-2-6-5-7(9(11,12)13)3-4-8(6)10/h3-5H,2H2,1H3
InChIKeyDIGDBCRKWROFCN-UHFFFAOYSA-N
XLogP4.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.06
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-ethyl-4-(trifluoromethyl)benzene?
The IUPAC name of 1-bromo-2-ethyl-4-(trifluoromethyl)benzene (CID 91291474) is 1-bromo-2-ethyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-bromo-2-ethyl-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-bromo-2-ethyl-4-(trifluoromethyl)benzene is CCc1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 1-bromo-2-ethyl-4-(trifluoromethyl)benzene?
The InChIKey is DIGDBCRKWROFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3/c1-2-6-5-7(9(11,12)13)3-4-8(6)10/h3-5H,2H2,1H3.
What are the key properties of 1-bromo-2-ethyl-4-(trifluoromethyl)benzene?
1-bromo-2-ethyl-4-(trifluoromethyl)benzene has a molecular weight of 253.06 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-ethyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 91291474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).