4,4,4-trifluoro-3-(3-methylthiophen-2-yl)butan-1-amine

C9H12F3NS — CID 83917879

IUPAC4,4,4-trifluoro-3-(3-methylthiophen-2-yl)butan-1-amine
SMILESCc1ccsc1C(CCN)C(F)(F)F
InChIInChI=1S/C9H12F3NS/c1-6-3-5-14-8(6)7(2-4-13)9(10,11)12/h3,5,7H,2,4,13H2,1H3
InChIKeyDHCMXLDFHRZRMP-UHFFFAOYSA-N
MW223.26 g/mol
LogP3.05
Rot. Bonds3

About 4,4,4-trifluoro-3-(3-methylthiophen-2-yl)butan-1-amine

4,4,4-trifluoro-3-(3-methylthiophen-2-yl)butan-1-amine (PubChem CID 83917879) has the molecular formula C9H12F3NS and a molecular weight of 223.26 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(3-methylthiophen-2-yl)butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(3-methylthiophen-2-yl)butan-1-amine
PubChem CID83917879
Molecular FormulaC9H12F3NS
Molecular Weight223.26 g/mol
Exact Mass223.06
IUPAC Name4,4,4-trifluoro-3-(3-methylthiophen-2-yl)butan-1-amine
SMILESCc1ccsc1C(CCN)C(F)(F)F
InChIInChI=1S/C9H12F3NS/c1-6-3-5-14-8(6)7(2-4-13)9(10,11)12/h3,5,7H,2,4,13H2,1H3
InChIKeyDHCMXLDFHRZRMP-UHFFFAOYSA-N
XLogP3.05
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4,4,4-trifluoro-3-(3-methylthiophen-2-yl)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

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(3-methylthiophen-2-yl)butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-3-(3-methylthiophen-2-yl)butan-1-amine (CID 83917879) is 4,4,4-trifluoro-3-(3-methylthiophen-2-yl)butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-3-(3-methylthiophen-2-yl)butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-3-(3-methylthiophen-2-yl)butan-1-amine is Cc1ccsc1C(CCN)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(3-methylthiophen-2-yl)butan-1-amine?
The InChIKey is DHCMXLDFHRZRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NS/c1-6-3-5-14-8(6)7(2-4-13)9(10,11)12/h3,5,7H,2,4,13H2,1H3.
What are the key properties of 4,4,4-trifluoro-3-(3-methylthiophen-2-yl)butan-1-amine?
4,4,4-trifluoro-3-(3-methylthiophen-2-yl)butan-1-amine has a molecular weight of 223.26 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(3-methylthiophen-2-yl)butan-1-amine is sourced from PubChem (CID 83917879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).