2-[(4-chlorophenyl)methyl]-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine

C15H21ClF3NS — CID 116617633

IUPAC2-[(4-chlorophenyl)methyl]-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine
SMILESCC(C)NCC(CCSC(F)(F)F)Cc1ccc(Cl)cc1
InChIInChI=1S/C15H21ClF3NS/c1-11(2)20-10-13(7-8-21-15(17,18)19)9-12-3-5-14(16)6-4-12/h3-6,11,13,20H,7-10H2,1-2H3
InChIKeyCOFDEPGRGIJAJB-UHFFFAOYSA-N
MW339.85 g/mol
LogP5.14
Rot. Bonds8

About 2-[(4-chlorophenyl)methyl]-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine

2-[(4-chlorophenyl)methyl]-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine (PubChem CID 116617633) has the molecular formula C15H21ClF3NS and a molecular weight of 339.85 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine
PubChem CID116617633
Molecular FormulaC15H21ClF3NS
Molecular Weight339.85 g/mol
Exact Mass339.10
IUPAC Name2-[(4-chlorophenyl)methyl]-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine
SMILESCC(C)NCC(CCSC(F)(F)F)Cc1ccc(Cl)cc1
InChIInChI=1S/C15H21ClF3NS/c1-11(2)20-10-13(7-8-21-15(17,18)19)9-12-3-5-14(16)6-4-12/h3-6,11,13,20H,7-10H2,1-2H3
InChIKeyCOFDEPGRGIJAJB-UHFFFAOYSA-N
XLogP5.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.85
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(4-chlorophenyl)methyl]-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-chloro-4-[2-(chloromethyl)-4-(trifluoromethylsulfanyl)butyl]benzene
CID 116627941
2-[(4-chlorophenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-ol
CID 116627893
2-[(4-chlorophenyl)methyl]-N-propan-2-ylpentan-1-amine
CID 62529324
2-[(3-bromophenyl)methyl]-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine
CID 116617660
2-[(4-chlorophenyl)methyl]-N-propan-2-ylheptan-1-amine
CID 63520826
2-[(4-chlorophenyl)methyl]-4-methoxy-N-propan-2-ylbutan-1-amine
CID 55135216
2-[(4-chlorophenyl)methyl]-N-propan-2-ylnonan-1-amine
CID 63523502
2-[(4-chlorophenyl)methyl]-4-ethylsulfonyl-N-propan-2-ylbutan-1-amine
CID 62515746
1-(4-chlorophenyl)-4-(trifluoromethylsulfanyl)butan-2-amine
CID 116627770
2-[(4-chlorophenyl)methyl]-6-methoxy-N-propan-2-ylhexan-1-amine
CID 104649208
2-[(4-chlorophenyl)methyl]-N-propan-2-yl-3-trimethylsilylpropan-1-amine
CID 106323200
N-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 55082770

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine (CID 116617633) is 2-[(4-chlorophenyl)methyl]-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine is CC(C)NCC(CCSC(F)(F)F)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine?
The InChIKey is COFDEPGRGIJAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClF3NS/c1-11(2)20-10-13(7-8-21-15(17,18)19)9-12-3-5-14(16)6-4-12/h3-6,11,13,20H,7-10H2,1-2H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine?
2-[(4-chlorophenyl)methyl]-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine has a molecular weight of 339.85 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine is sourced from PubChem (CID 116617633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).