N-[2-[(3-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butyl]cyclopropanamine

C16H22F3NS — CID 116617646

IUPACN-[2-[(3-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butyl]cyclopropanamine
SMILESCc1cccc(CC(CCSC(F)(F)F)CNC2CC2)c1
InChIInChI=1S/C16H22F3NS/c1-12-3-2-4-13(9-12)10-14(11-20-15-5-6-15)7-8-21-16(17,18)19/h2-4,9,14-15,20H,5-8,10-11H2,1H3
InChIKeyPNOXERKSHGJJPA-UHFFFAOYSA-N
MW317.42 g/mol
LogP4.55
Rot. Bonds8

About N-[2-[(3-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butyl]cyclopropanamine

N-[2-[(3-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butyl]cyclopropanamine (PubChem CID 116617646) has the molecular formula C16H22F3NS and a molecular weight of 317.42 g/mol. Its IUPAC name is N-[2-[(3-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-[(3-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butyl]cyclopropanamine
PubChem CID116617646
Molecular FormulaC16H22F3NS
Molecular Weight317.42 g/mol
Exact Mass317.14
IUPAC NameN-[2-[(3-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butyl]cyclopropanamine
SMILESCc1cccc(CC(CCSC(F)(F)F)CNC2CC2)c1
InChIInChI=1S/C16H22F3NS/c1-12-3-2-4-13(9-12)10-14(11-20-15-5-6-15)7-8-21-16(17,18)19/h2-4,9,14-15,20H,5-8,10-11H2,1H3
InChIKeyPNOXERKSHGJJPA-UHFFFAOYSA-N
XLogP4.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[2-[(3-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butyl]cyclopropanamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butyl]cyclopropanamine?
The IUPAC name of N-[2-[(3-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butyl]cyclopropanamine (CID 116617646) is N-[2-[(3-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butyl]cyclopropanamine.
What is the SMILES notation for N-[2-[(3-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butyl]cyclopropanamine?
The canonical SMILES for N-[2-[(3-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butyl]cyclopropanamine is Cc1cccc(CC(CCSC(F)(F)F)CNC2CC2)c1.
What is the InChIKey of N-[2-[(3-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butyl]cyclopropanamine?
The InChIKey is PNOXERKSHGJJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NS/c1-12-3-2-4-13(9-12)10-14(11-20-15-5-6-15)7-8-21-16(17,18)19/h2-4,9,14-15,20H,5-8,10-11H2,1H3.
What are the key properties of N-[2-[(3-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butyl]cyclopropanamine?
N-[2-[(3-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butyl]cyclopropanamine has a molecular weight of 317.42 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butyl]cyclopropanamine is sourced from PubChem (CID 116617646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).