3-[5-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]prop-2-yn-1-amine

C11H12F3NOS — CID 66275053

IUPAC3-[5-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]prop-2-yn-1-amine
SMILESCC(OCc1ccc(C#CCN)s1)C(F)(F)F
InChIInChI=1S/C11H12F3NOS/c1-8(11(12,13)14)16-7-10-5-4-9(17-10)3-2-6-15/h4-5,8H,6-7,15H2,1H3
InChIKeyWFCABNZFKABHKT-UHFFFAOYSA-N
MW263.28 g/mol
LogP2.53
Rot. Bonds3

About 3-[5-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]prop-2-yn-1-amine

3-[5-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]prop-2-yn-1-amine (PubChem CID 66275053) has the molecular formula C11H12F3NOS and a molecular weight of 263.28 g/mol. Its IUPAC name is 3-[5-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[5-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]prop-2-yn-1-amine
PubChem CID66275053
Molecular FormulaC11H12F3NOS
Molecular Weight263.28 g/mol
Exact Mass263.06
IUPAC Name3-[5-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]prop-2-yn-1-amine
SMILESCC(OCc1ccc(C#CCN)s1)C(F)(F)F
InChIInChI=1S/C11H12F3NOS/c1-8(11(12,13)14)16-7-10-5-4-9(17-10)3-2-6-15/h4-5,8H,6-7,15H2,1H3
InChIKeyWFCABNZFKABHKT-UHFFFAOYSA-N
XLogP2.53
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-3-yl]prop-2-yn-1-amine
CID 66277641
3-[5-(4,4,4-trifluorobutoxymethyl)thiophen-2-yl]prop-2-yn-1-amine
CID 82787654
N-[[5-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]methyl]ethanamine
CID 107559062
3-[5-[(2,3-difluorophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 63036793
4-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methoxy]-3,5-dimethylbenzonitrile
CID 65472708
3-[5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 62777446
2-[4-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methoxy]phenyl]ethanol
CID 107709786
2-(3-aminoprop-1-ynyl)-5-[(sulfamoylamino)methyl]thiophene
CID 114959544
3-[5-(3,3,3-trifluoropropoxymethyl)thiophen-2-yl]prop-2-yn-1-ol
CID 82956913
5-(3-aminoprop-1-ynyl)-N-butan-2-ylthiophene-2-carboxamide
CID 61075649
3-[5-[(2-bromo-6-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 81496197
[3-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzothiophen-2-yl]methanamine
CID 66274453

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]prop-2-yn-1-amine?
The IUPAC name of 3-[5-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]prop-2-yn-1-amine (CID 66275053) is 3-[5-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[5-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]prop-2-yn-1-amine?
The canonical SMILES for 3-[5-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]prop-2-yn-1-amine is CC(OCc1ccc(C#CCN)s1)C(F)(F)F.
What is the InChIKey of 3-[5-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]prop-2-yn-1-amine?
The InChIKey is WFCABNZFKABHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NOS/c1-8(11(12,13)14)16-7-10-5-4-9(17-10)3-2-6-15/h4-5,8H,6-7,15H2,1H3.
What are the key properties of 3-[5-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]prop-2-yn-1-amine?
3-[5-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]prop-2-yn-1-amine has a molecular weight of 263.28 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]prop-2-yn-1-amine is sourced from PubChem (CID 66275053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).