N-[[4-(difluoromethyl)phenyl]methyl]-2-(difluoromethylsulfanyl)aniline

C15H13F4NS — CID 115523404

IUPACN-[[4-(difluoromethyl)phenyl]methyl]-2-(difluoromethylsulfanyl)aniline
SMILESFC(F)Sc1ccccc1NCc1ccc(C(F)F)cc1
InChIInChI=1S/C15H13F4NS/c16-14(17)11-7-5-10(6-8-11)9-20-12-3-1-2-4-13(12)21-15(18)19/h1-8,14-15,20H,9H2
InChIKeyDYLRIYAHQBDHRZ-UHFFFAOYSA-N
MW315.34 g/mol
LogP5.55
Rot. Bonds6

About N-[[4-(difluoromethyl)phenyl]methyl]-2-(difluoromethylsulfanyl)aniline

N-[[4-(difluoromethyl)phenyl]methyl]-2-(difluoromethylsulfanyl)aniline (PubChem CID 115523404) has the molecular formula C15H13F4NS and a molecular weight of 315.34 g/mol. Its IUPAC name is N-[[4-(difluoromethyl)phenyl]methyl]-2-(difluoromethylsulfanyl)aniline.

Molecular Properties

Compound NameN-[[4-(difluoromethyl)phenyl]methyl]-2-(difluoromethylsulfanyl)aniline
PubChem CID115523404
Molecular FormulaC15H13F4NS
Molecular Weight315.34 g/mol
Exact Mass315.07
IUPAC NameN-[[4-(difluoromethyl)phenyl]methyl]-2-(difluoromethylsulfanyl)aniline
SMILESFC(F)Sc1ccccc1NCc1ccc(C(F)F)cc1
InChIInChI=1S/C15H13F4NS/c16-14(17)11-7-5-10(6-8-11)9-20-12-3-1-2-4-13(12)21-15(18)19/h1-8,14-15,20H,9H2
InChIKeyDYLRIYAHQBDHRZ-UHFFFAOYSA-N
XLogP5.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.34
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-[[4-(difluoromethyl)phenyl]methylamino]phenyl]methanol
CID 115523759
4-[[2-(difluoromethylsulfanyl)anilino]methyl]-2,6-difluorophenol
CID 79881285
2-(difluoromethylsulfanyl)-N-(4,4,4-trifluorobutyl)aniline
CID 115513442
3-chloro-N-[[4-(difluoromethyl)phenyl]methyl]-2-fluoroaniline
CID 115523563
N-[[4-(difluoromethyl)phenyl]methyl]-2-[(dimethylamino)methyl]aniline
CID 115523780
6-[[2-(difluoromethylsulfanyl)anilino]methyl]pyridin-3-ol
CID 79776271
4-[[2-(difluoromethylsulfanyl)anilino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103202488
N-[(3-bromofuran-2-yl)methyl]-2-(difluoromethylsulfanyl)aniline
CID 106885053
N-[(E)-3-chloroprop-2-enyl]-2-(difluoromethylsulfanyl)aniline
CID 107899594
2-(difluoromethylsulfanyl)-N-methylaniline
CID 28573572
2-(difluoromethylsulfanyl)-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62756281
2-(difluoromethylsulfanyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 54868732

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethyl)phenyl]methyl]-2-(difluoromethylsulfanyl)aniline?
The IUPAC name of N-[[4-(difluoromethyl)phenyl]methyl]-2-(difluoromethylsulfanyl)aniline (CID 115523404) is N-[[4-(difluoromethyl)phenyl]methyl]-2-(difluoromethylsulfanyl)aniline.
What is the SMILES notation for N-[[4-(difluoromethyl)phenyl]methyl]-2-(difluoromethylsulfanyl)aniline?
The canonical SMILES for N-[[4-(difluoromethyl)phenyl]methyl]-2-(difluoromethylsulfanyl)aniline is FC(F)Sc1ccccc1NCc1ccc(C(F)F)cc1.
What is the InChIKey of N-[[4-(difluoromethyl)phenyl]methyl]-2-(difluoromethylsulfanyl)aniline?
The InChIKey is DYLRIYAHQBDHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F4NS/c16-14(17)11-7-5-10(6-8-11)9-20-12-3-1-2-4-13(12)21-15(18)19/h1-8,14-15,20H,9H2.
What are the key properties of N-[[4-(difluoromethyl)phenyl]methyl]-2-(difluoromethylsulfanyl)aniline?
N-[[4-(difluoromethyl)phenyl]methyl]-2-(difluoromethylsulfanyl)aniline has a molecular weight of 315.34 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethyl)phenyl]methyl]-2-(difluoromethylsulfanyl)aniline is sourced from PubChem (CID 115523404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).