N-[(3,5-difluorophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline

C14H10F5NS — CID 106528325

IUPACN-[(3,5-difluorophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline
SMILESFc1cc(F)cc(CNc2ccccc2SC(F)(F)F)c1
InChIInChI=1S/C14H10F5NS/c15-10-5-9(6-11(16)7-10)8-20-12-3-1-2-4-13(12)21-14(17,18)19/h1-7,20H,8H2
InChIKeyOWOHDDHUDCPKMM-UHFFFAOYSA-N
MW319.30 g/mol
LogP5.19
Rot. Bonds4

About N-[(3,5-difluorophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline

N-[(3,5-difluorophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline (PubChem CID 106528325) has the molecular formula C14H10F5NS and a molecular weight of 319.30 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline
PubChem CID106528325
Molecular FormulaC14H10F5NS
Molecular Weight319.30 g/mol
Exact Mass319.05
IUPAC NameN-[(3,5-difluorophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline
SMILESFc1cc(F)cc(CNc2ccccc2SC(F)(F)F)c1
InChIInChI=1S/C14H10F5NS/c15-10-5-9(6-11(16)7-10)8-20-12-3-1-2-4-13(12)21-14(17,18)19/h1-7,20H,8H2
InChIKeyOWOHDDHUDCPKMM-UHFFFAOYSA-N
XLogP5.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.30
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)aniline
CID 43676654
N-[(3-chlorophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline
CID 43676714
N-[(3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline
CID 78885472
N-(thiophen-2-ylmethyl)-2-(trifluoromethylsulfanyl)aniline
CID 43676671
2-bromo-6-[[2-(trifluoromethylsulfanyl)anilino]methyl]phenol
CID 61390902
3-chloro-2-[[2-(trifluoromethylsulfanyl)anilino]methyl]phenol
CID 114317962
N-[(3-fluorophenyl)methyl]-2-prop-2-enylsulfanylaniline
CID 60695888
2-methylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 14098781
2-ethylsulfanyl-N-[(3,4,5-trifluorophenyl)methyl]aniline
CID 63050545
1,2-bis(trifluoromethylsulfanyl)benzene
CID 90684724
N-[(3,5-difluorophenyl)methyl]-2-thiophen-2-ylaniline
CID 106528366
4-[[2-(difluoromethylsulfanyl)anilino]methyl]-2,6-difluorophenol
CID 79881285

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline (CID 106528325) is N-[(3,5-difluorophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline is Fc1cc(F)cc(CNc2ccccc2SC(F)(F)F)c1.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline?
The InChIKey is OWOHDDHUDCPKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F5NS/c15-10-5-9(6-11(16)7-10)8-20-12-3-1-2-4-13(12)21-14(17,18)19/h1-7,20H,8H2.
What are the key properties of N-[(3,5-difluorophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline?
N-[(3,5-difluorophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline has a molecular weight of 319.30 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluorophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 106528325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).