1-(bromomethyl)-5-ethyl-2,3-bis(trifluoromethyl)benzene

C11H9BrF6 — CID 135742791

IUPAC1-(bromomethyl)-5-ethyl-2,3-bis(trifluoromethyl)benzene
SMILESCCc1cc(CBr)c(C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C11H9BrF6/c1-2-6-3-7(5-12)9(11(16,17)18)8(4-6)10(13,14)15/h3-4H,2,5H2,1H3
InChIKeyUAJRPJAEEDOJFF-UHFFFAOYSA-N
MW335.09 g/mol
LogP5.18
Rot. Bonds2

About 1-(bromomethyl)-5-ethyl-2,3-bis(trifluoromethyl)benzene

1-(bromomethyl)-5-ethyl-2,3-bis(trifluoromethyl)benzene (PubChem CID 135742791) has the molecular formula C11H9BrF6 and a molecular weight of 335.09 g/mol. Its IUPAC name is 1-(bromomethyl)-5-ethyl-2,3-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-5-ethyl-2,3-bis(trifluoromethyl)benzene
PubChem CID135742791
Molecular FormulaC11H9BrF6
Molecular Weight335.09 g/mol
Exact Mass333.98
IUPAC Name1-(bromomethyl)-5-ethyl-2,3-bis(trifluoromethyl)benzene
SMILESCCc1cc(CBr)c(C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C11H9BrF6/c1-2-6-3-7(5-12)9(11(16,17)18)8(4-6)10(13,14)15/h3-4H,2,5H2,1H3
InChIKeyUAJRPJAEEDOJFF-UHFFFAOYSA-N
XLogP5.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.09
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[3-ethyl-4,5-bis(trifluoromethyl)phenyl]methanol
CID 134638824
5-ethyl-2-methyl-1,3-bis(trifluoromethyl)benzene
CID 135742866
1-(bromomethyl)-3-ethyl-2,4-bis(trifluoromethyl)benzene
CID 135742793
1-chloro-3,5-diethyl-2-(trifluoromethyl)benzene
CID 148992984
1-(bromomethyl)-2-methyl-4,5-bis(trifluoromethyl)benzene
CID 135743210
ethane;4-ethyl-2-(trifluoromethyl)phenol
CID 143680036
1-bromo-5-(bromomethyl)-2-methyl-3-(trifluoromethyl)benzene
CID 146676150
4-(bromomethyl)-1-fluoro-2-(trifluoromethyl)benzene;ethane
CID 155731469
5-(bromomethyl)-1,3-dimethyl-2-(trifluoromethyl)benzene
CID 171016848
5-(bromomethyl)-2-chloro-1,3-bis(trifluoromethyl)benzene
CID 134623558
6-ethyl-2-methyl-4-(trifluoromethyl)-1,3-benzothiazole
CID 134416793
5-bromo-1-(bromomethyl)-3-methoxy-2-(trifluoromethyl)benzene
CID 171004035

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-5-ethyl-2,3-bis(trifluoromethyl)benzene?
The IUPAC name of 1-(bromomethyl)-5-ethyl-2,3-bis(trifluoromethyl)benzene (CID 135742791) is 1-(bromomethyl)-5-ethyl-2,3-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-(bromomethyl)-5-ethyl-2,3-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-(bromomethyl)-5-ethyl-2,3-bis(trifluoromethyl)benzene is CCc1cc(CBr)c(C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 1-(bromomethyl)-5-ethyl-2,3-bis(trifluoromethyl)benzene?
The InChIKey is UAJRPJAEEDOJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF6/c1-2-6-3-7(5-12)9(11(16,17)18)8(4-6)10(13,14)15/h3-4H,2,5H2,1H3.
What are the key properties of 1-(bromomethyl)-5-ethyl-2,3-bis(trifluoromethyl)benzene?
1-(bromomethyl)-5-ethyl-2,3-bis(trifluoromethyl)benzene has a molecular weight of 335.09 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-5-ethyl-2,3-bis(trifluoromethyl)benzene is sourced from PubChem (CID 135742791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).