2-(chloromethyl)-N-[4-(difluoromethylsulfonyl)phenyl]aniline

C14H12ClF2NO2S — CID 65027168

IUPAC2-(chloromethyl)-N-[4-(difluoromethylsulfonyl)phenyl]aniline
SMILESO=S(=O)(c1ccc(Nc2ccccc2CCl)cc1)C(F)F
InChIInChI=1S/C14H12ClF2NO2S/c15-9-10-3-1-2-4-13(10)18-11-5-7-12(8-6-11)21(19,20)14(16)17/h1-8,14,18H,9H2
InChIKeyYTNDCGMZVAFPOC-UHFFFAOYSA-N
MW331.77 g/mol
LogP4.17
Rot. Bonds5

About 2-(chloromethyl)-N-[4-(difluoromethylsulfonyl)phenyl]aniline

2-(chloromethyl)-N-[4-(difluoromethylsulfonyl)phenyl]aniline (PubChem CID 65027168) has the molecular formula C14H12ClF2NO2S and a molecular weight of 331.77 g/mol. Its IUPAC name is 2-(chloromethyl)-N-[4-(difluoromethylsulfonyl)phenyl]aniline.

Molecular Properties

Compound Name2-(chloromethyl)-N-[4-(difluoromethylsulfonyl)phenyl]aniline
PubChem CID65027168
Molecular FormulaC14H12ClF2NO2S
Molecular Weight331.77 g/mol
Exact Mass331.02
IUPAC Name2-(chloromethyl)-N-[4-(difluoromethylsulfonyl)phenyl]aniline
SMILESO=S(=O)(c1ccc(Nc2ccccc2CCl)cc1)C(F)F
InChIInChI=1S/C14H12ClF2NO2S/c15-9-10-3-1-2-4-13(10)18-11-5-7-12(8-6-11)21(19,20)14(16)17/h1-8,14,18H,9H2
InChIKeyYTNDCGMZVAFPOC-UHFFFAOYSA-N
XLogP4.17
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.77
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(chloromethyl)phenyl]-1,1-difluoromethanesulfonamide
CID 65030893
N-[(2-bromophenyl)methyl]-4-(difluoromethylsulfonyl)aniline
CID 43683883
4-chloro-3-N-[4-(difluoromethylsulfonyl)phenyl]benzene-1,3-diamine
CID 61014087
N-[4-(difluoromethylsulfonyl)phenyl]-4-methylsulfanylaniline
CID 133426455
2-(aminomethyl)-N-(4-ethylsulfonylphenyl)aniline
CID 63759186
N-[4-(difluoromethylsulfonyl)phenyl]-1,3-dimethylpyrazol-4-amine
CID 103894572
4-[2-(2-hydroxyethyl)anilino]benzenesulfonamide
CID 175398459
4-(difluoromethylsulfonyl)-N-[2-(ethoxymethyl)phenyl]benzamide
CID 86821736
2-(chloromethyl)-N-phosphorosoaniline
CID 118202190
4-(difluoromethylsulfonyl)-N-propan-2-ylaniline
CID 43455286
4-(difluoromethylsulfonyl)-N-(2,2,2-trifluoroethyl)aniline
CID 43383566
2-[4-(difluoromethylsulfonyl)phenyl]-1-phenylethanone
CID 63199057

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-N-[4-(difluoromethylsulfonyl)phenyl]aniline?
The IUPAC name of 2-(chloromethyl)-N-[4-(difluoromethylsulfonyl)phenyl]aniline (CID 65027168) is 2-(chloromethyl)-N-[4-(difluoromethylsulfonyl)phenyl]aniline.
What is the SMILES notation for 2-(chloromethyl)-N-[4-(difluoromethylsulfonyl)phenyl]aniline?
The canonical SMILES for 2-(chloromethyl)-N-[4-(difluoromethylsulfonyl)phenyl]aniline is O=S(=O)(c1ccc(Nc2ccccc2CCl)cc1)C(F)F.
What is the InChIKey of 2-(chloromethyl)-N-[4-(difluoromethylsulfonyl)phenyl]aniline?
The InChIKey is YTNDCGMZVAFPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF2NO2S/c15-9-10-3-1-2-4-13(10)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 2-(chloromethyl)-N-[4-(difluoromethylsulfonyl)phenyl]aniline?
2-(chloromethyl)-N-[4-(difluoromethylsulfonyl)phenyl]aniline has a molecular weight of 331.77 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-N-[4-(difluoromethylsulfonyl)phenyl]aniline is sourced from PubChem (CID 65027168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).