3-[5-(4,4,4-trifluorobutoxymethyl)thiophen-2-yl]prop-2-yn-1-amine

C12H14F3NOS — CID 82787654

IUPAC3-[5-(4,4,4-trifluorobutoxymethyl)thiophen-2-yl]prop-2-yn-1-amine
SMILESNCC#Cc1ccc(COCCCC(F)(F)F)s1
InChIInChI=1S/C12H14F3NOS/c13-12(14,15)6-2-8-17-9-11-5-4-10(18-11)3-1-7-16/h4-5H,2,6-9,16H2
InChIKeyBDWIIFLHONQVDM-UHFFFAOYSA-N
MW277.31 g/mol
LogP2.92
Rot. Bonds5

About 3-[5-(4,4,4-trifluorobutoxymethyl)thiophen-2-yl]prop-2-yn-1-amine

3-[5-(4,4,4-trifluorobutoxymethyl)thiophen-2-yl]prop-2-yn-1-amine (PubChem CID 82787654) has the molecular formula C12H14F3NOS and a molecular weight of 277.31 g/mol. Its IUPAC name is 3-[5-(4,4,4-trifluorobutoxymethyl)thiophen-2-yl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[5-(4,4,4-trifluorobutoxymethyl)thiophen-2-yl]prop-2-yn-1-amine
PubChem CID82787654
Molecular FormulaC12H14F3NOS
Molecular Weight277.31 g/mol
Exact Mass277.07
IUPAC Name3-[5-(4,4,4-trifluorobutoxymethyl)thiophen-2-yl]prop-2-yn-1-amine
SMILESNCC#Cc1ccc(COCCCC(F)(F)F)s1
InChIInChI=1S/C12H14F3NOS/c13-12(14,15)6-2-8-17-9-11-5-4-10(18-11)3-1-7-16/h4-5H,2,6-9,16H2
InChIKeyBDWIIFLHONQVDM-UHFFFAOYSA-N
XLogP2.92
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(3,3,3-trifluoropropoxymethyl)thiophen-2-yl]prop-2-yn-1-ol
CID 82956913
3-[5-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]prop-2-yn-1-amine
CID 66275053
3-[5-[(2,3-difluorophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 63036793
4-[5-(2-cyclopropylethoxymethyl)thiophen-2-yl]but-3-yn-1-ol
CID 114157752
2-[4-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methoxy]phenyl]ethanol
CID 107709786
4-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methoxy]-3,5-dimethylbenzonitrile
CID 65472708
3-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-yn-1-amine
CID 82954541
6-[5-(3-aminoprop-1-ynyl)thiophen-2-yl]hex-5-yn-1-amine
CID 172548773
2-(3-aminoprop-1-ynyl)-5-[(sulfamoylamino)methyl]thiophene
CID 114959544
1,1,1-trifluoro-4-(4,4,4-trifluorobutoxy)butane
CID 22483429
3-[4-[2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]prop-2-yn-1-amine
CID 82955918
[5-(4,4,4-trifluorobutoxymethyl)-1,2-oxazol-3-yl]methanamine
CID 82792898

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4,4,4-trifluorobutoxymethyl)thiophen-2-yl]prop-2-yn-1-amine?
The IUPAC name of 3-[5-(4,4,4-trifluorobutoxymethyl)thiophen-2-yl]prop-2-yn-1-amine (CID 82787654) is 3-[5-(4,4,4-trifluorobutoxymethyl)thiophen-2-yl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[5-(4,4,4-trifluorobutoxymethyl)thiophen-2-yl]prop-2-yn-1-amine?
The canonical SMILES for 3-[5-(4,4,4-trifluorobutoxymethyl)thiophen-2-yl]prop-2-yn-1-amine is NCC#Cc1ccc(COCCCC(F)(F)F)s1.
What is the InChIKey of 3-[5-(4,4,4-trifluorobutoxymethyl)thiophen-2-yl]prop-2-yn-1-amine?
The InChIKey is BDWIIFLHONQVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NOS/c13-12(14,15)6-2-8-17-9-11-5-4-10(18-11)3-1-7-16/h4-5H,2,6-9,16H2.
What are the key properties of 3-[5-(4,4,4-trifluorobutoxymethyl)thiophen-2-yl]prop-2-yn-1-amine?
3-[5-(4,4,4-trifluorobutoxymethyl)thiophen-2-yl]prop-2-yn-1-amine has a molecular weight of 277.31 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4,4,4-trifluorobutoxymethyl)thiophen-2-yl]prop-2-yn-1-amine is sourced from PubChem (CID 82787654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).