4,4,4-trifluoro-N-[(4-methylthiophen-3-yl)methyl]butan-1-amine

C10H14F3NS — CID 115513810

IUPAC4,4,4-trifluoro-N-[(4-methylthiophen-3-yl)methyl]butan-1-amine
SMILESCc1cscc1CNCCCC(F)(F)F
InChIInChI=1S/C10H14F3NS/c1-8-6-15-7-9(8)5-14-4-2-3-10(11,12)13/h6-7,14H,2-5H2,1H3
InChIKeyPWMWBQIIWXXYNU-UHFFFAOYSA-N
MW237.29 g/mol
LogP3.49
Rot. Bonds5

About 4,4,4-trifluoro-N-[(4-methylthiophen-3-yl)methyl]butan-1-amine

4,4,4-trifluoro-N-[(4-methylthiophen-3-yl)methyl]butan-1-amine (PubChem CID 115513810) has the molecular formula C10H14F3NS and a molecular weight of 237.29 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(4-methylthiophen-3-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[(4-methylthiophen-3-yl)methyl]butan-1-amine
PubChem CID115513810
Molecular FormulaC10H14F3NS
Molecular Weight237.29 g/mol
Exact Mass237.08
IUPAC Name4,4,4-trifluoro-N-[(4-methylthiophen-3-yl)methyl]butan-1-amine
SMILESCc1cscc1CNCCCC(F)(F)F
InChIInChI=1S/C10H14F3NS/c1-8-6-15-7-9(8)5-14-4-2-3-10(11,12)13/h6-7,14H,2-5H2,1H3
InChIKeyPWMWBQIIWXXYNU-UHFFFAOYSA-N
XLogP3.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.29
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[(4-methylthiophen-3-yl)methyl]butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-N-[(4-methylthiophen-3-yl)methyl]butan-1-amine (CID 115513810) is 4,4,4-trifluoro-N-[(4-methylthiophen-3-yl)methyl]butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-[(4-methylthiophen-3-yl)methyl]butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-N-[(4-methylthiophen-3-yl)methyl]butan-1-amine is Cc1cscc1CNCCCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-N-[(4-methylthiophen-3-yl)methyl]butan-1-amine?
The InChIKey is PWMWBQIIWXXYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NS/c1-8-6-15-7-9(8)5-14-4-2-3-10(11,12)13/h6-7,14H,2-5H2,1H3.
What are the key properties of 4,4,4-trifluoro-N-[(4-methylthiophen-3-yl)methyl]butan-1-amine?
4,4,4-trifluoro-N-[(4-methylthiophen-3-yl)methyl]butan-1-amine has a molecular weight of 237.29 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[(4-methylthiophen-3-yl)methyl]butan-1-amine is sourced from PubChem (CID 115513810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).