N-methyl-2-[(2-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-amine

C14H20F3NS — CID 116617664

IUPACN-methyl-2-[(2-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-amine
SMILESCNCC(CCSC(F)(F)F)Cc1ccccc1C
InChIInChI=1S/C14H20F3NS/c1-11-5-3-4-6-13(11)9-12(10-18-2)7-8-19-14(15,16)17/h3-6,12,18H,7-10H2,1-2H3
InChIKeyDHMLYXAOUFATIF-UHFFFAOYSA-N
MW291.38 g/mol
LogP4.02
Rot. Bonds7

About N-methyl-2-[(2-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-amine

N-methyl-2-[(2-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-amine (PubChem CID 116617664) has the molecular formula C14H20F3NS and a molecular weight of 291.38 g/mol. Its IUPAC name is N-methyl-2-[(2-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-amine.

Molecular Properties

Compound NameN-methyl-2-[(2-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-amine
PubChem CID116617664
Molecular FormulaC14H20F3NS
Molecular Weight291.38 g/mol
Exact Mass291.13
IUPAC NameN-methyl-2-[(2-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-amine
SMILESCNCC(CCSC(F)(F)F)Cc1ccccc1C
InChIInChI=1S/C14H20F3NS/c1-11-5-3-4-6-13(11)9-12(10-18-2)7-8-19-14(15,16)17/h3-6,12,18H,7-10H2,1-2H3
InChIKeyDHMLYXAOUFATIF-UHFFFAOYSA-N
XLogP4.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-methyl-2-[(2-methylphenyl)methyl]-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

N-ethyl-2-[(2-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-amine
CID 116617665
2-[(2-methoxyphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-ol
CID 116627901
2-[(3,4-dichlorophenyl)methyl]-N-methyl-3-(2-methylphenyl)propan-1-amine
CID 63521754
2-[(5-fluoro-2-methylphenyl)methyl]-N-methylpentan-1-amine
CID 105374860
2-[(2-bromophenyl)methyl]-N-methyl-5-(2,2,2-trifluoroethoxy)pentan-1-amine
CID 62514231
N-methyl-2-[(2-methylphenyl)methyl]-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 62515440
2-[(5-bromo-2-pyridinyl)methyl]-N-methyl-3-(2-methylphenyl)propan-1-amine
CID 104810519
2-[(2,5-dimethylphenyl)methyl]-3-(2-fluorophenyl)-N-methylpropan-1-amine
CID 62516825
2-(2-fluorophenyl)-N-methyl-3-(2-methylphenyl)propan-1-amine
CID 79439531
N-tert-butyl-4-methyl-2-[(2-methylphenyl)methyl]pentan-1-amine
CID 55196404
2-[(2-chlorophenyl)methyl]-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine
CID 62514759
2-[(2-chlorophenyl)methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpropan-1-amine
CID 114348813

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(2-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-amine?
The IUPAC name of N-methyl-2-[(2-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-amine (CID 116617664) is N-methyl-2-[(2-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-amine.
What is the SMILES notation for N-methyl-2-[(2-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-amine?
The canonical SMILES for N-methyl-2-[(2-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-amine is CNCC(CCSC(F)(F)F)Cc1ccccc1C.
What is the InChIKey of N-methyl-2-[(2-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-amine?
The InChIKey is DHMLYXAOUFATIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NS/c1-11-5-3-4-6-13(11)9-12(10-18-2)7-8-19-14(15,16)17/h3-6,12,18H,7-10H2,1-2H3.
What are the key properties of N-methyl-2-[(2-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-amine?
N-methyl-2-[(2-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-amine has a molecular weight of 291.38 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(2-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-amine is sourced from PubChem (CID 116617664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).