3,3,3-trifluoro-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine

C9H16F3NS — CID 80722297

IUPAC3,3,3-trifluoro-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine
SMILESCC1(CNCCC(F)(F)F)CCCS1
InChIInChI=1S/C9H16F3NS/c1-8(3-2-6-14-8)7-13-5-4-9(10,11)12/h13H,2-7H2,1H3
InChIKeyLDQSBJVVKCOOJK-UHFFFAOYSA-N
MW227.29 g/mol
LogP2.81
Rot. Bonds4

About 3,3,3-trifluoro-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine

3,3,3-trifluoro-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine (PubChem CID 80722297) has the molecular formula C9H16F3NS and a molecular weight of 227.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine
PubChem CID80722297
Molecular FormulaC9H16F3NS
Molecular Weight227.29 g/mol
Exact Mass227.10
IUPAC Name3,3,3-trifluoro-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine
SMILESCC1(CNCCC(F)(F)F)CCCS1
InChIInChI=1S/C9H16F3NS/c1-8(3-2-6-14-8)7-13-5-4-9(10,11)12/h13H,2-7H2,1H3
InChIKeyLDQSBJVVKCOOJK-UHFFFAOYSA-N
XLogP2.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3,3,3-trifluoro-N-[(2-methylthiolan-2-yl)methyl]propan-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

2-(Pentan-2-yl)-1,3-thiazolidine
CID 218555
2-(1,1,2,2,3-Pentafluoropentylsulfanylmethyl)pyrrolidine
CID 88154973
(2S)-2-[(5,5,5-trifluoro-4-methylpentyl)sulfanylmethyl]pyrrolidine
CID 140997839
[2-(Cyclopentylsulfanyl)propyl](2,2,2-trifluoroethyl)amine
CID 63116001
2-(cyclopentylmethylsulfanyl)-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 63119998
2,2,2-trifluoro-N-(thiolan-3-ylmethyl)ethanamine
CID 64166226
2,2,2-trifluoro-N-(thiolan-2-ylmethyl)ethanamine
CID 64166227
1-tert-butylsulfanyl-5,5,5-trifluoro-N-propylpentan-2-amine
CID 65132245
1-tert-butylsulfanyl-N-ethyl-5,5,5-trifluoropentan-2-amine
CID 65132953
5-methyl-N-(3,3,3-trifluoropropyl)thiolan-3-amine
CID 79950682
3-(aminomethyl)-5-methyl-N-(2,2,2-trifluoroethyl)thiolan-3-amine
CID 79950713
3,3,3-trifluoro-N-(thiolan-2-ylmethyl)propan-1-amine
CID 80585461

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine?
The IUPAC name of 3,3,3-trifluoro-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine (CID 80722297) is 3,3,3-trifluoro-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine.
What is the SMILES notation for 3,3,3-trifluoro-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine?
The canonical SMILES for 3,3,3-trifluoro-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine is CC1(CNCCC(F)(F)F)CCCS1.
What is the InChIKey of 3,3,3-trifluoro-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine?
The InChIKey is LDQSBJVVKCOOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NS/c1-8(3-2-6-14-8)7-13-5-4-9(10,11)12/h13H,2-7H2,1H3.
What are the key properties of 3,3,3-trifluoro-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine?
3,3,3-trifluoro-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine has a molecular weight of 227.29 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 80722297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).