N-[(3-bromophenyl)methyl]-1,1,1-trifluoromethanesulfonamide

C8H7BrF3NO2S — CID 66604294

IUPACN-[(3-bromophenyl)methyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(NCc1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C8H7BrF3NO2S/c9-7-3-1-2-6(4-7)5-13-16(14,15)8(10,11)12/h1-4,13H,5H2
InChIKeyKHJSNGAVAHRBCY-UHFFFAOYSA-N
MW318.11 g/mol
LogP2.39
Rot. Bonds3

About N-[(3-bromophenyl)methyl]-1,1,1-trifluoromethanesulfonamide

N-[(3-bromophenyl)methyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 66604294) has the molecular formula C8H7BrF3NO2S and a molecular weight of 318.11 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID66604294
Molecular FormulaC8H7BrF3NO2S
Molecular Weight318.11 g/mol
Exact Mass316.93
IUPAC NameN-[(3-bromophenyl)methyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(NCc1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C8H7BrF3NO2S/c9-7-3-1-2-6(4-7)5-13-16(14,15)8(10,11)12/h1-4,13H,5H2
InChIKeyKHJSNGAVAHRBCY-UHFFFAOYSA-N
XLogP2.39
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.11
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 145434130
2-[(3-bromophenyl)methylsulfamoyl]acetic acid
CID 61401339
2-amino-N-[(3-bromophenyl)methyl]ethanesulfonamide
CID 61410493
3-[(3-bromophenyl)methylsulfamoyl]-4-fluorobenzoic acid
CID 9160148
3-[(3-bromophenyl)methylsulfamoyl]benzoic acid
CID 61401315
N-[(3-bromophenyl)methylsulfamoyl]aniline
CID 166696368
5-bromo-4-[(3-bromophenyl)methylsulfamoyl]furan-2-carboxylic acid
CID 62830234
N-[(3-bromophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
CID 60700066
N-[(3-bromophenyl)methyl]-3-methylbutane-1-sulfonamide
CID 63373516
4-amino-N-[(3-bromophenyl)methyl]butane-1-sulfonamide
CID 106018731
4-[(3-bromophenyl)methylsulfamoyl]-5-methylfuran-2-carboxylic acid
CID 62804872
3-acetyl-N-[(3-bromophenyl)methyl]benzenesulfonamide
CID 61410420

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-1,1,1-trifluoromethanesulfonamide (CID 66604294) is N-[(3-bromophenyl)methyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-1,1,1-trifluoromethanesulfonamide is O=S(=O)(NCc1cccc(Br)c1)C(F)(F)F.
What is the InChIKey of N-[(3-bromophenyl)methyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is KHJSNGAVAHRBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3NO2S/c9-7-3-1-2-6(4-7)5-13-16(14,15)8(10,11)12/h1-4,13H,5H2.
What are the key properties of N-[(3-bromophenyl)methyl]-1,1,1-trifluoromethanesulfonamide?
N-[(3-bromophenyl)methyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 318.11 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 66604294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).