1-(3-Bromophenyl)-2,2,2-trifluoroethanimine

C8H5BrF3N — CID 12164757

IUPAC1-(3-bromophenyl)-2,2,2-trifluoroethanimine
SMILESC1=CC(=CC(=C1)Br)C(=N)C(F)(F)F
InChIInChI=1S/C8H5BrF3N/c9-6-3-1-2-5(4-6)7(13)8(10,11)12/h1-4,13H
InChIKeyOXTQJKZSFXCSLD-UHFFFAOYSA-N
MW252.03 g/mol
LogP3.50
Rot. Bonds1

About 1-(3-Bromophenyl)-2,2,2-trifluoroethanimine

1-(3-Bromophenyl)-2,2,2-trifluoroethanimine (PubChem CID 12164757) has the molecular formula C8H5BrF3N and a molecular weight of 252.03 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2,2,2-trifluoroethanimine.

Molecular Properties

Compound Name1-(3-Bromophenyl)-2,2,2-trifluoroethanimine
PubChem CID12164757
Molecular FormulaC8H5BrF3N
Molecular Weight252.03 g/mol
Exact Mass250.96
IUPAC Name1-(3-bromophenyl)-2,2,2-trifluoroethanimine
SMILESC1=CC(=CC(=C1)Br)C(=N)C(F)(F)F
InChIInChI=1S/C8H5BrF3N/c9-6-3-1-2-5(4-6)7(13)8(10,11)12/h1-4,13H
InChIKeyOXTQJKZSFXCSLD-UHFFFAOYSA-N
XLogP3.50
TPSA23.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity202

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.03
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

CID 90668194
CID 90668194
2,2,2-Trifluoro-1-phenylethan-1-imine
CID 12219781
(E)-1-(3-bromophenyl)-2,2,2-trifluoro-N-trimethylsilylethanimine
CID 58611140
(E)-1-(4-bromophenyl)-2,2,2-trifluoro-N-trimethylsilylethanimine
CID 58611153
1-Bromo-4-(1-diazo-2,2,2-trifluoroethyl)benzene
CID 101882224
1-(4-Bromophenyl)-2,2,2-trifluoroethanimine
CID 12164754
(3-Bromo-4-fluorophenyl)methanimine
CID 20526245
4-(3-bromo-4-fluorophenyl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-imine
CID 57040405
1-(3-bromophenyl)-2,2,2-trifluoro-N-trimethylsilylethanimine
CID 76837325
N-[1-(4-bromophenyl)-2,2,2-trifluoroethylidene]-1,1,1-trimethylsilanamine
CID 76837332
1-(3-Bromo-4-fluorophenyl)ethanone oxime
CID 76874608
(NZ)-N-[1-(5-bromo-2-fluorophenyl)ethylidene]hydroxylamine
CID 82973671

Frequently Asked Questions

What is the IUPAC name of 1-(3-Bromophenyl)-2,2,2-trifluoroethanimine?
The IUPAC name of 1-(3-Bromophenyl)-2,2,2-trifluoroethanimine (CID 12164757) is 1-(3-bromophenyl)-2,2,2-trifluoroethanimine.
What is the SMILES notation for 1-(3-Bromophenyl)-2,2,2-trifluoroethanimine?
The canonical SMILES for 1-(3-Bromophenyl)-2,2,2-trifluoroethanimine is C1=CC(=CC(=C1)Br)C(=N)C(F)(F)F.
What is the InChIKey of 1-(3-Bromophenyl)-2,2,2-trifluoroethanimine?
The InChIKey is OXTQJKZSFXCSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3N/c9-6-3-1-2-5(4-6)7(13)8(10,11)12/h1-4,13H.
What are the key properties of 1-(3-Bromophenyl)-2,2,2-trifluoroethanimine?
1-(3-Bromophenyl)-2,2,2-trifluoroethanimine has a molecular weight of 252.03 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-Bromophenyl)-2,2,2-trifluoroethanimine is sourced from PubChem (CID 12164757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).