1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;hydrobromide

C9H6Br2F6 — CID 162568084

IUPAC1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;hydrobromide
SMILESBr.FC(F)(F)c1cc(CBr)cc(C(F)(F)F)c1
InChIInChI=1S/C9H5BrF6.BrH/c10-4-5-1-6(8(11,12)13)3-7(2-5)9(14,15)16;/h1-3H,4H2;1H
InChIKeyPQMBHJOHXYSMDU-UHFFFAOYSA-N
MW387.94 g/mol
LogP5.20
Rot. Bonds1

About 1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;hydrobromide

1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;hydrobromide (PubChem CID 162568084) has the molecular formula C9H6Br2F6 and a molecular weight of 387.94 g/mol. Its IUPAC name is 1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;hydrobromide.

Molecular Properties

Compound Name1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;hydrobromide
PubChem CID162568084
Molecular FormulaC9H6Br2F6
Molecular Weight387.94 g/mol
Exact Mass385.87
IUPAC Name1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;hydrobromide
SMILESBr.FC(F)(F)c1cc(CBr)cc(C(F)(F)F)c1
InChIInChI=1S/C9H5BrF6.BrH/c10-4-5-1-6(8(11,12)13)3-7(2-5)9(14,15)16;/h1-3H,4H2;1H
InChIKeyPQMBHJOHXYSMDU-UHFFFAOYSA-N
XLogP5.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.94
LogP ≤ 55.20
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

1-(bromomethyl)-3-chloro-5-(trifluoromethyl)benzene
CID 3714672
1-(bromomethyl)-3-chloro-5-(trifluoromethyl)benzene;fluoroform
CID 156612938
1-(bromomethyl)-3-(trifluoromethyl)benzene;1-(bromomethyl)-4-(trifluoromethyl)benzene
CID 162007263
1-(2-ethyl-2-methylbutyl)-3,5-bis(trifluoromethyl)benzene
CID 134492440
1-ethyl-3,5-bis(trifluoromethyl)benzene;methanamine
CID 142869600
1-(bromomethyl)-3-(2,3-dichlorophenyl)-5-(trifluoromethyl)benzene
CID 134625577
1-[3-(bromomethyl)-5-(trifluoromethyl)phenyl]sulfanylpiperazine
CID 143634323
5-(bromomethyl)-2-chloro-1,3-bis(trifluoromethyl)benzene
CID 134623558
1-prop-2-ynyl-3,5-bis(trifluoromethyl)benzene
CID 91263123
5-(bromomethyl)-1,3-dimethyl-2-(trifluoromethyl)benzene
CID 171016848
1-benzyl-3,5-bis(trifluoromethyl)benzene
CID 11993967
[3-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]methanamine
CID 118342936

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;hydrobromide?
The IUPAC name of 1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;hydrobromide (CID 162568084) is 1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;hydrobromide.
What is the SMILES notation for 1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;hydrobromide?
The canonical SMILES for 1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;hydrobromide is Br.FC(F)(F)c1cc(CBr)cc(C(F)(F)F)c1.
What is the InChIKey of 1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;hydrobromide?
The InChIKey is PQMBHJOHXYSMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF6.BrH/c10-4-5-1-6(8(11,12)13)3-7(2-5)9(14,15)16;/h1-3H,4H2;1H.
What are the key properties of 1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;hydrobromide?
1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;hydrobromide has a molecular weight of 387.94 g/mol, XLogP of 5.20, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;hydrobromide is sourced from PubChem (CID 162568084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).