N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]propan-2-amine

C12H16F3NS — CID 153302381

IUPACN-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccccc1SCC(F)(F)F
InChIInChI=1S/C12H16F3NS/c1-9(2)16-7-10-5-3-4-6-11(10)17-8-12(13,14)15/h3-6,9,16H,7-8H2,1-2H3
InChIKeyRGKXVVUPOHGKQZ-UHFFFAOYSA-N
MW263.33 g/mol
LogP3.84
Rot. Bonds5

About N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]propan-2-amine

N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]propan-2-amine (PubChem CID 153302381) has the molecular formula C12H16F3NS and a molecular weight of 263.33 g/mol. Its IUPAC name is N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]propan-2-amine
PubChem CID153302381
Molecular FormulaC12H16F3NS
Molecular Weight263.33 g/mol
Exact Mass263.10
IUPAC NameN-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccccc1SCC(F)(F)F
InChIInChI=1S/C12H16F3NS/c1-9(2)16-7-10-5-3-4-6-11(10)17-8-12(13,14)15/h3-6,9,16H,7-8H2,1-2H3
InChIKeyRGKXVVUPOHGKQZ-UHFFFAOYSA-N
XLogP3.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[2-(2-methylpropylsulfanyl)phenyl]methyl]propan-2-amine
CID 63809900
N-[(2-butylsulfanylphenyl)methyl]propan-2-amine
CID 63809951
N-[[2-(cyclopentylmethylsulfanyl)phenyl]methyl]propan-2-amine
CID 63813937
1-propan-2-yl-2-(2,2,2-trifluoroethylsulfanyl)benzene
CID 18741256
N-(1,1-difluoropropan-2-yl)-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 102868476
N-methyl-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 63091072
N-ethyl-2-[(propan-2-ylamino)methyl]-N-(2,2,2-trifluoroethyl)aniline
CID 55009119
1-(azidomethyl)-2-(2,2,2-trifluoroethylsulfanyl)benzene
CID 22464487
N-[(2-bromophenyl)methyl]propan-2-amine
CID 11988160
N-(2-methylbutyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 43691329
N-[(2-bromophenyl)methyl]propan-2-amine chloride
CID 19629100
N-phenyl-2-[(propan-2-ylamino)methyl]aniline
CID 15175680

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]propan-2-amine (CID 153302381) is N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]propan-2-amine is CC(C)NCc1ccccc1SCC(F)(F)F.
What is the InChIKey of N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]propan-2-amine?
The InChIKey is RGKXVVUPOHGKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NS/c1-9(2)16-7-10-5-3-4-6-11(10)17-8-12(13,14)15/h3-6,9,16H,7-8H2,1-2H3.
What are the key properties of N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]propan-2-amine?
N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]propan-2-amine has a molecular weight of 263.33 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 153302381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).