N-[(5-tert-butylthiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine

C12H18F3NS — CID 81498927

IUPACN-[(5-tert-butylthiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine
SMILESCC(C)(C)c1ccc(CNCCC(F)(F)F)s1
InChIInChI=1S/C12H18F3NS/c1-11(2,3)10-5-4-9(17-10)8-16-7-6-12(13,14)15/h4-5,16H,6-8H2,1-3H3
InChIKeyHHOGSMGXCHOAME-UHFFFAOYSA-N
MW265.34 g/mol
LogP4.09
Rot. Bonds4

About N-[(5-tert-butylthiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine

N-[(5-tert-butylthiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine (PubChem CID 81498927) has the molecular formula C12H18F3NS and a molecular weight of 265.34 g/mol. Its IUPAC name is N-[(5-tert-butylthiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound NameN-[(5-tert-butylthiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine
PubChem CID81498927
Molecular FormulaC12H18F3NS
Molecular Weight265.34 g/mol
Exact Mass265.11
IUPAC NameN-[(5-tert-butylthiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine
SMILESCC(C)(C)c1ccc(CNCCC(F)(F)F)s1
InChIInChI=1S/C12H18F3NS/c1-11(2,3)10-5-4-9(17-10)8-16-7-6-12(13,14)15/h4-5,16H,6-8H2,1-3H3
InChIKeyHHOGSMGXCHOAME-UHFFFAOYSA-N
XLogP4.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 54.09
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 N-[(5-tert-butylthiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine?
The IUPAC name of N-[(5-tert-butylthiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine (CID 81498927) is N-[(5-tert-butylthiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for N-[(5-tert-butylthiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for N-[(5-tert-butylthiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine is CC(C)(C)c1ccc(CNCCC(F)(F)F)s1.
What is the InChIKey of N-[(5-tert-butylthiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine?
The InChIKey is HHOGSMGXCHOAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NS/c1-11(2,3)10-5-4-9(17-10)8-16-7-6-12(13,14)15/h4-5,16H,6-8H2,1-3H3.
What are the key properties of N-[(5-tert-butylthiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine?
N-[(5-tert-butylthiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine has a molecular weight of 265.34 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-tert-butylthiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 81498927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).