(NE)-N-[(2-bromophenyl)methylidene]-1,1,1-trifluoromethanesulfonamide

C8H5BrF3NO2S — CID 177485422

IUPAC(NE)-N-[(2-bromophenyl)methylidene]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(/N=C/c1ccccc1Br)C(F)(F)F
InChIInChI=1S/C8H5BrF3NO2S/c9-7-4-2-1-3-6(7)5-13-16(14,15)8(10,11)12/h1-5H/b13-5+
InChIKeyUMHLMSBKUDFKKC-WLRTZDKTSA-N
MW316.10 g/mol
LogP2.72
Rot. Bonds2

About (NE)-N-[(2-bromophenyl)methylidene]-1,1,1-trifluoromethanesulfonamide

(NE)-N-[(2-bromophenyl)methylidene]-1,1,1-trifluoromethanesulfonamide (PubChem CID 177485422) has the molecular formula C8H5BrF3NO2S and a molecular weight of 316.10 g/mol. Its IUPAC name is (NE)-N-[(2-bromophenyl)methylidene]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound Name(NE)-N-[(2-bromophenyl)methylidene]-1,1,1-trifluoromethanesulfonamide
PubChem CID177485422
Molecular FormulaC8H5BrF3NO2S
Molecular Weight316.10 g/mol
Exact Mass314.92
IUPAC Name(NE)-N-[(2-bromophenyl)methylidene]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(/N=C/c1ccccc1Br)C(F)(F)F
InChIInChI=1S/C8H5BrF3NO2S/c9-7-4-2-1-3-6(7)5-13-16(14,15)8(10,11)12/h1-5H/b13-5+
InChIKeyUMHLMSBKUDFKKC-WLRTZDKTSA-N
XLogP2.72
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.10
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(NZ)-N-[(2-bromophenyl)methylidene]hydroxylamine
CID 5399039
N-[(2-bromophenyl)methylidene]hydroxylamine
CID 736214
(2-bromophenyl)methylidenehydrazine
CID 73079892
N-[(2-bromophenyl)methylidene]benzamide
CID 135079268
tert-butyl (NE)-N-[(2-bromophenyl)methylidene]carbamate
CID 11666353
2-[(2-bromophenyl)methylideneamino]oxyacetic acid
CID 2336636
(2-formylphenyl)methylidenesulfamic acid
CID 173002533
(1Z)-2-bromo-6-fluoro-N-(trifluoromethylsulfonyl)benzenecarboximidate
CID 155621292
1-[(Z)-(2-bromophenyl)methylideneamino]-3-phenylurea
CID 5415699
2-(2-bromophenyl)ethenol
CID 174465941
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
(NE)-N-benzylidene-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide
CID 11653924

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(2-bromophenyl)methylidene]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of (NE)-N-[(2-bromophenyl)methylidene]-1,1,1-trifluoromethanesulfonamide (CID 177485422) is (NE)-N-[(2-bromophenyl)methylidene]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for (NE)-N-[(2-bromophenyl)methylidene]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for (NE)-N-[(2-bromophenyl)methylidene]-1,1,1-trifluoromethanesulfonamide is O=S(=O)(/N=C/c1ccccc1Br)C(F)(F)F.
What is the InChIKey of (NE)-N-[(2-bromophenyl)methylidene]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is UMHLMSBKUDFKKC-WLRTZDKTSA-N. The full InChI is InChI=1S/C8H5BrF3NO2S/c9-7-4-2-1-3-6(7)5-13-16(14,15)8(10,11)12/h1-5H/b13-5+.
What are the key properties of (NE)-N-[(2-bromophenyl)methylidene]-1,1,1-trifluoromethanesulfonamide?
(NE)-N-[(2-bromophenyl)methylidene]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 316.10 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(2-bromophenyl)methylidene]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 177485422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).