N-[(3-chlorophenyl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline

C15H13ClF3NS — CID 43691379

IUPACN-[(3-chlorophenyl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline
SMILESFC(F)(F)CSc1ccccc1NCc1cccc(Cl)c1
InChIInChI=1S/C15H13ClF3NS/c16-12-5-3-4-11(8-12)9-20-13-6-1-2-7-14(13)21-10-15(17,18)19/h1-8,20H,9-10H2
InChIKeyLZFDIAMFOGBAQB-UHFFFAOYSA-N
MW331.79 g/mol
LogP5.61
Rot. Bonds5

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

N-[(3-chlorophenyl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline (PubChem CID 43691379) has the molecular formula C15H13ClF3NS and a molecular weight of 331.79 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline
PubChem CID43691379
Molecular FormulaC15H13ClF3NS
Molecular Weight331.79 g/mol
Exact Mass331.04
IUPAC NameN-[(3-chlorophenyl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline
SMILESFC(F)(F)CSc1ccccc1NCc1cccc(Cl)c1
InChIInChI=1S/C15H13ClF3NS/c16-12-5-3-4-11(8-12)9-20-13-6-1-2-7-14(13)21-10-15(17,18)19/h1-8,20H,9-10H2
InChIKeyLZFDIAMFOGBAQB-UHFFFAOYSA-N
XLogP5.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.79
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-chlorophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline
CID 43676714
[4-[[2-(2,2,2-trifluoroethylsulfanyl)anilino]methyl]phenyl]methanol
CID 110006470
N-[(3-chlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)aniline
CID 43689179
N-[(2-methylphenyl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 43426079
N-methyl-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 63091072
3-chloro-1-N-[(3-chlorophenyl)methyl]benzene-1,2-diamine
CID 113458621
N-(2-methylbutyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 43691329
N-[(3-chlorophenyl)methyl]-2,2,2-trifluoro-1-phenylethanamine
CID 62046972
1-N-[(3-chlorophenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine
CID 62537577
5-bromo-N-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)aniline
CID 107286219
N-(cyclopentylmethyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 63433063
4-chloro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide
CID 16623224

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline (CID 43691379) is N-[(3-chlorophenyl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline is FC(F)(F)CSc1ccccc1NCc1cccc(Cl)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline?
The InChIKey is LZFDIAMFOGBAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3NS/c16-12-5-3-4-11(8-12)9-20-13-6-1-2-7-14(13)21-10-15(17,18)19/h1-8,20H,9-10H2.
What are the key properties of N-[(3-chlorophenyl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline?
N-[(3-chlorophenyl)methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline has a molecular weight of 331.79 g/mol, XLogP of 5.61, 5 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-(2,2,2-trifluoroethylsulfanyl)aniline is sourced from PubChem (CID 43691379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).