N-[4-(difluoromethylsulfonyl)phenyl]-3-fluoro-5-methoxyaniline

C14H12F3NO3S — CID 133430319

IUPACN-[4-(difluoromethylsulfonyl)phenyl]-3-fluoro-5-methoxyaniline
SMILESCOc1cc(F)cc(Nc2ccc(S(=O)(=O)C(F)F)cc2)c1
InChIInChI=1S/C14H12F3NO3S/c1-21-12-7-9(15)6-11(8-12)18-10-2-4-13(5-3-10)22(19,20)14(16)17/h2-8,14,18H,1H3
InChIKeyJCUFLGSATBENSB-UHFFFAOYSA-N
MW331.32 g/mol
LogP3.57
Rot. Bonds5

About N-[4-(difluoromethylsulfonyl)phenyl]-3-fluoro-5-methoxyaniline

N-[4-(difluoromethylsulfonyl)phenyl]-3-fluoro-5-methoxyaniline (PubChem CID 133430319) has the molecular formula C14H12F3NO3S and a molecular weight of 331.32 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfonyl)phenyl]-3-fluoro-5-methoxyaniline.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfonyl)phenyl]-3-fluoro-5-methoxyaniline
PubChem CID133430319
Molecular FormulaC14H12F3NO3S
Molecular Weight331.32 g/mol
Exact Mass331.05
IUPAC NameN-[4-(difluoromethylsulfonyl)phenyl]-3-fluoro-5-methoxyaniline
SMILESCOc1cc(F)cc(Nc2ccc(S(=O)(=O)C(F)F)cc2)c1
InChIInChI=1S/C14H12F3NO3S/c1-21-12-7-9(15)6-11(8-12)18-10-2-4-13(5-3-10)22(19,20)14(16)17/h2-8,14,18H,1H3
InChIKeyJCUFLGSATBENSB-UHFFFAOYSA-N
XLogP3.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(difluoromethylsulfonyl)phenyl]-4-methylsulfanylaniline
CID 133426455
N-[4-(difluoromethylsulfonyl)phenyl]-3,5-dimethoxybenzamide
CID 2671265
N-(3,5-dimethoxyphenyl)-3-fluoro-5-nitroaniline
CID 80752662
4-(difluoromethylsulfonyl)-N-propan-2-ylaniline
CID 43455286
4-(difluoromethylsulfonyl)-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]aniline
CID 133275361
N-[4-(difluoromethylsulfonyl)phenyl]-1-methylpyrazol-4-amine
CID 43543793
N-[4-(difluoromethylsulfonyl)phenyl]-2-methoxypropanamide
CID 47301190
5-N-(3-fluoro-5-methoxyphenyl)-3-N-methylpyridine-3,5-diamine
CID 114262854
(3-fluoro-5-methoxyphenyl)hydrazine;hydrochloride
CID 71756043
N-[4-(4-fluoroanilino)phenyl]-3,5-dimethoxybenzamide
CID 112986846
2-[[4-(difluoromethylsulfonyl)phenyl]sulfonyl-methylamino]-N-(3-methoxyphenyl)acetamide
CID 34055693
3,4,5-trifluoro-N-(4-methoxyphenyl)aniline
CID 52951070

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfonyl)phenyl]-3-fluoro-5-methoxyaniline?
The IUPAC name of N-[4-(difluoromethylsulfonyl)phenyl]-3-fluoro-5-methoxyaniline (CID 133430319) is N-[4-(difluoromethylsulfonyl)phenyl]-3-fluoro-5-methoxyaniline.
What is the SMILES notation for N-[4-(difluoromethylsulfonyl)phenyl]-3-fluoro-5-methoxyaniline?
The canonical SMILES for N-[4-(difluoromethylsulfonyl)phenyl]-3-fluoro-5-methoxyaniline is COc1cc(F)cc(Nc2ccc(S(=O)(=O)C(F)F)cc2)c1.
What is the InChIKey of N-[4-(difluoromethylsulfonyl)phenyl]-3-fluoro-5-methoxyaniline?
The InChIKey is JCUFLGSATBENSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO3S/c1-21-12-7-9(15)6-11(8-12)18-10-2-4-13(5-3-10)22(19,20)14(16)17/h2-8,14,18H,1H3.
What are the key properties of N-[4-(difluoromethylsulfonyl)phenyl]-3-fluoro-5-methoxyaniline?
N-[4-(difluoromethylsulfonyl)phenyl]-3-fluoro-5-methoxyaniline has a molecular weight of 331.32 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfonyl)phenyl]-3-fluoro-5-methoxyaniline is sourced from PubChem (CID 133430319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).