N-[(2-bromophenyl)methyl]-4-(difluoromethylsulfonyl)aniline

C14H12BrF2NO2S — CID 43683883

IUPACN-[(2-bromophenyl)methyl]-4-(difluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccc(NCc2ccccc2Br)cc1)C(F)F
InChIInChI=1S/C14H12BrF2NO2S/c15-13-4-2-1-3-10(13)9-18-11-5-7-12(8-6-11)21(19,20)14(16)17/h1-8,14,18H,9H2
InChIKeyHKHUBHLQWBMBSQ-UHFFFAOYSA-N
MW376.22 g/mol
LogP4.06
Rot. Bonds5

About N-[(2-bromophenyl)methyl]-4-(difluoromethylsulfonyl)aniline

N-[(2-bromophenyl)methyl]-4-(difluoromethylsulfonyl)aniline (PubChem CID 43683883) has the molecular formula C14H12BrF2NO2S and a molecular weight of 376.22 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-4-(difluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-4-(difluoromethylsulfonyl)aniline
PubChem CID43683883
Molecular FormulaC14H12BrF2NO2S
Molecular Weight376.22 g/mol
Exact Mass374.97
IUPAC NameN-[(2-bromophenyl)methyl]-4-(difluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccc(NCc2ccccc2Br)cc1)C(F)F
InChIInChI=1S/C14H12BrF2NO2S/c15-13-4-2-1-3-10(13)9-18-11-5-7-12(8-6-11)21(19,20)14(16)17/h1-8,14,18H,9H2
InChIKeyHKHUBHLQWBMBSQ-UHFFFAOYSA-N
XLogP4.06
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.22
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-bromophenyl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 43425513
N-[(3-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline
CID 78983812
N-[(4,5-dibromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline
CID 102832162
N-[(4-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline
CID 43683904
N-[(2-bromophenyl)methyl]-4-nitroaniline
CID 43425349
2-bromo-N-[4-(difluoromethylsulfonyl)phenyl]benzamide
CID 8503434
4-[[4-(difluoromethylsulfonyl)anilino]methyl]-1-methylpyrazol-5-amine
CID 79529335
4-(difluoromethylsulfonyl)-N-(pyridazin-3-ylmethyl)aniline
CID 106832775
4-(difluoromethylsulfonyl)-N-(2,2,2-trifluoroethyl)aniline
CID 43383566
4-(difluoromethylsulfonyl)-N-(2-propan-2-yloxyethyl)aniline
CID 104576936
2-(2-bromophenyl)sulfanyl-N-[4-(difluoromethylsulfonyl)phenyl]acetamide
CID 42041858
2-(chloromethyl)-N-[4-(difluoromethylsulfonyl)phenyl]aniline
CID 65027168

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-4-(difluoromethylsulfonyl)aniline?
The IUPAC name of N-[(2-bromophenyl)methyl]-4-(difluoromethylsulfonyl)aniline (CID 43683883) is N-[(2-bromophenyl)methyl]-4-(difluoromethylsulfonyl)aniline.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-4-(difluoromethylsulfonyl)aniline?
The canonical SMILES for N-[(2-bromophenyl)methyl]-4-(difluoromethylsulfonyl)aniline is O=S(=O)(c1ccc(NCc2ccccc2Br)cc1)C(F)F.
What is the InChIKey of N-[(2-bromophenyl)methyl]-4-(difluoromethylsulfonyl)aniline?
The InChIKey is HKHUBHLQWBMBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF2NO2S/c15-13-4-2-1-3-10(13)9-18-11-5-7-12(8-6-11)21(19,20)14(16)17/h1-8,14,18H,9H2.
What are the key properties of N-[(2-bromophenyl)methyl]-4-(difluoromethylsulfonyl)aniline?
N-[(2-bromophenyl)methyl]-4-(difluoromethylsulfonyl)aniline has a molecular weight of 376.22 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-4-(difluoromethylsulfonyl)aniline is sourced from PubChem (CID 43683883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).