N-[[3-(difluoromethoxy)phenyl]methyl]-4-(difluoromethylsulfonyl)aniline

C15H13F4NO3S — CID 133278049

IUPACN-[[3-(difluoromethoxy)phenyl]methyl]-4-(difluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccc(NCc2cccc(OC(F)F)c2)cc1)C(F)F
InChIInChI=1S/C15H13F4NO3S/c16-14(17)23-12-3-1-2-10(8-12)9-20-11-4-6-13(7-5-11)24(21,22)15(18)19/h1-8,14-15,20H,9H2
InChIKeyJPHHBLPUDHFUQJ-UHFFFAOYSA-N
MW363.33 g/mol
LogP3.90
Rot. Bonds7

About N-[[3-(difluoromethoxy)phenyl]methyl]-4-(difluoromethylsulfonyl)aniline

N-[[3-(difluoromethoxy)phenyl]methyl]-4-(difluoromethylsulfonyl)aniline (PubChem CID 133278049) has the molecular formula C15H13F4NO3S and a molecular weight of 363.33 g/mol. Its IUPAC name is N-[[3-(difluoromethoxy)phenyl]methyl]-4-(difluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-[[3-(difluoromethoxy)phenyl]methyl]-4-(difluoromethylsulfonyl)aniline
PubChem CID133278049
Molecular FormulaC15H13F4NO3S
Molecular Weight363.33 g/mol
Exact Mass363.06
IUPAC NameN-[[3-(difluoromethoxy)phenyl]methyl]-4-(difluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccc(NCc2cccc(OC(F)F)c2)cc1)C(F)F
InChIInChI=1S/C15H13F4NO3S/c16-14(17)23-12-3-1-2-10(8-12)9-20-11-4-6-13(7-5-11)24(21,22)15(18)19/h1-8,14-15,20H,9H2
InChIKeyJPHHBLPUDHFUQJ-UHFFFAOYSA-N
XLogP3.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(difluoromethoxy)phenyl]methyl]-2-(difluoromethylsulfonyl)aniline
CID 133300175
N-[[3-(difluoromethoxy)phenyl]methyl]-4-nitroaniline
CID 133278069
4-(difluoromethoxy)-N-[(3-methoxyphenyl)methyl]aniline
CID 28623734
3-[[4-(difluoromethoxy)anilino]methyl]phenol
CID 28623903
N-[(3-chloro-4-fluorophenyl)methyl]-4-(difluoromethylsulfonyl)aniline
CID 133282763
3-[[3-(difluoromethoxy)anilino]methyl]phenol
CID 43698912
N-[(3-bromophenyl)methyl]-3-(difluoromethoxy)aniline
CID 43698745
N-[[3-(difluoromethoxy)phenyl]methyl]hydroxylamine
CID 117281301
3-N-[[3-(difluoromethoxy)phenyl]methyl]benzene-1,3-disulfonamide
CID 49457332
N-[(2-bromophenyl)methyl]-4-(difluoromethylsulfonyl)aniline
CID 43683883
4-phenoxy-N-[(3-propan-2-yloxyphenyl)methyl]aniline
CID 54796749
N-[[3-(difluoromethoxy)phenyl]methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 49457381

Frequently Asked Questions

What is the IUPAC name of N-[[3-(difluoromethoxy)phenyl]methyl]-4-(difluoromethylsulfonyl)aniline?
The IUPAC name of N-[[3-(difluoromethoxy)phenyl]methyl]-4-(difluoromethylsulfonyl)aniline (CID 133278049) is N-[[3-(difluoromethoxy)phenyl]methyl]-4-(difluoromethylsulfonyl)aniline.
What is the SMILES notation for N-[[3-(difluoromethoxy)phenyl]methyl]-4-(difluoromethylsulfonyl)aniline?
The canonical SMILES for N-[[3-(difluoromethoxy)phenyl]methyl]-4-(difluoromethylsulfonyl)aniline is O=S(=O)(c1ccc(NCc2cccc(OC(F)F)c2)cc1)C(F)F.
What is the InChIKey of N-[[3-(difluoromethoxy)phenyl]methyl]-4-(difluoromethylsulfonyl)aniline?
The InChIKey is JPHHBLPUDHFUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F4NO3S/c16-14(17)23-12-3-1-2-10(8-12)9-20-11-4-6-13(7-5-11)24(21,22)15(18)19/h1-8,14-15,20H,9H2.
What are the key properties of N-[[3-(difluoromethoxy)phenyl]methyl]-4-(difluoromethylsulfonyl)aniline?
N-[[3-(difluoromethoxy)phenyl]methyl]-4-(difluoromethylsulfonyl)aniline has a molecular weight of 363.33 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(difluoromethoxy)phenyl]methyl]-4-(difluoromethylsulfonyl)aniline is sourced from PubChem (CID 133278049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).