N-[(3-chlorophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline

C14H11ClF3NS — CID 43676714

IUPACN-[(3-chlorophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline
SMILESFC(F)(F)Sc1ccccc1NCc1cccc(Cl)c1
InChIInChI=1S/C14H11ClF3NS/c15-11-5-3-4-10(8-11)9-19-12-6-1-2-7-13(12)20-14(16,17)18/h1-8,19H,9H2
InChIKeyMFCNMMGAYIDHJT-UHFFFAOYSA-N
MW317.76 g/mol
LogP5.56
Rot. Bonds4

About N-[(3-chlorophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline

N-[(3-chlorophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline (PubChem CID 43676714) has the molecular formula C14H11ClF3NS and a molecular weight of 317.76 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline
PubChem CID43676714
Molecular FormulaC14H11ClF3NS
Molecular Weight317.76 g/mol
Exact Mass317.03
IUPAC NameN-[(3-chlorophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline
SMILESFC(F)(F)Sc1ccccc1NCc1cccc(Cl)c1
InChIInChI=1S/C14H11ClF3NS/c15-11-5-3-4-10(8-11)9-19-12-6-1-2-7-13(12)20-14(16,17)18/h1-8,19H,9H2
InChIKeyMFCNMMGAYIDHJT-UHFFFAOYSA-N
XLogP5.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.76
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-chlorophenyl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 43691379
N-[(3,5-difluorophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline
CID 106528325
N-[(3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline
CID 78885472
N-[(4-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)aniline
CID 43676654
3-chloro-2-[[2-(trifluoromethylsulfanyl)anilino]methyl]phenol
CID 114317962
N-[(3-chlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)aniline
CID 43689179
3-chloro-1-N-[(3-chlorophenyl)methyl]benzene-1,2-diamine
CID 113458621
N-(thiophen-2-ylmethyl)-2-(trifluoromethylsulfanyl)aniline
CID 43676671
1-N-[(3-chlorophenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine
CID 62537577
5-bromo-N-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)aniline
CID 107286219
2-bromo-6-[[2-(trifluoromethylsulfanyl)anilino]methyl]phenol
CID 61390902
2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 28521330

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline (CID 43676714) is N-[(3-chlorophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline is FC(F)(F)Sc1ccccc1NCc1cccc(Cl)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline?
The InChIKey is MFCNMMGAYIDHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3NS/c15-11-5-3-4-10(8-11)9-19-12-6-1-2-7-13(12)20-14(16,17)18/h1-8,19H,9H2.
What are the key properties of N-[(3-chlorophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline?
N-[(3-chlorophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline has a molecular weight of 317.76 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 43676714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).