N-(thiophen-2-ylmethyl)-2-(4,4,4-trifluorobutoxy)propan-1-amine

C12H18F3NOS — CID 82793135

IUPACN-(thiophen-2-ylmethyl)-2-(4,4,4-trifluorobutoxy)propan-1-amine
SMILESCC(CNCc1cccs1)OCCCC(F)(F)F
InChIInChI=1S/C12H18F3NOS/c1-10(17-6-3-5-12(13,14)15)8-16-9-11-4-2-7-18-11/h2,4,7,10,16H,3,5-6,8-9H2,1H3
InChIKeyPTJCDXQCASQOSX-UHFFFAOYSA-N
MW281.34 g/mol
LogP3.59
Rot. Bonds8

About N-(thiophen-2-ylmethyl)-2-(4,4,4-trifluorobutoxy)propan-1-amine

N-(thiophen-2-ylmethyl)-2-(4,4,4-trifluorobutoxy)propan-1-amine (PubChem CID 82793135) has the molecular formula C12H18F3NOS and a molecular weight of 281.34 g/mol. Its IUPAC name is N-(thiophen-2-ylmethyl)-2-(4,4,4-trifluorobutoxy)propan-1-amine.

Molecular Properties

Compound NameN-(thiophen-2-ylmethyl)-2-(4,4,4-trifluorobutoxy)propan-1-amine
PubChem CID82793135
Molecular FormulaC12H18F3NOS
Molecular Weight281.34 g/mol
Exact Mass281.11
IUPAC NameN-(thiophen-2-ylmethyl)-2-(4,4,4-trifluorobutoxy)propan-1-amine
SMILESCC(CNCc1cccs1)OCCCC(F)(F)F
InChIInChI=1S/C12H18F3NOS/c1-10(17-6-3-5-12(13,14)15)8-16-9-11-4-2-7-18-11/h2,4,7,10,16H,3,5-6,8-9H2,1H3
InChIKeyPTJCDXQCASQOSX-UHFFFAOYSA-N
XLogP3.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-N-(thiophen-2-ylmethyl)propan-1-amine
CID 62585075
2-(3-phenylpropoxy)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 62584061
2-(2-methylpropoxy)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 62567464
2-[(2-fluorophenyl)methoxy]-N-(thiophen-2-ylmethyl)propan-1-amine
CID 63937189
1-N-(thiophen-2-ylmethyl)propane-1,2-diamine
CID 61150337
2-(4-bromophenoxy)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 55088459
2-(2,6-dimethylphenoxy)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 54798902
2-N-methyl-2-N-(2-propan-2-yloxyethyl)-1-N-(thiophen-2-ylmethyl)propane-1,2-diamine
CID 81068790
1-(1-methoxypropan-2-yloxy)-3-(thiophen-2-ylmethylamino)propan-2-ol
CID 106989341
2-N-propan-2-yl-1-N-(thiophen-2-ylmethyl)-2-N-(2,2,2-trifluoroethyl)propane-1,2-diamine
CID 62568663
2-(2,3-difluorophenoxy)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 63038033
3-methyl-1-N-(thiophen-2-ylmethyl)pentane-1,2-diamine
CID 61150339

Frequently Asked Questions

What is the IUPAC name of N-(thiophen-2-ylmethyl)-2-(4,4,4-trifluorobutoxy)propan-1-amine?
The IUPAC name of N-(thiophen-2-ylmethyl)-2-(4,4,4-trifluorobutoxy)propan-1-amine (CID 82793135) is N-(thiophen-2-ylmethyl)-2-(4,4,4-trifluorobutoxy)propan-1-amine.
What is the SMILES notation for N-(thiophen-2-ylmethyl)-2-(4,4,4-trifluorobutoxy)propan-1-amine?
The canonical SMILES for N-(thiophen-2-ylmethyl)-2-(4,4,4-trifluorobutoxy)propan-1-amine is CC(CNCc1cccs1)OCCCC(F)(F)F.
What is the InChIKey of N-(thiophen-2-ylmethyl)-2-(4,4,4-trifluorobutoxy)propan-1-amine?
The InChIKey is PTJCDXQCASQOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NOS/c1-10(17-6-3-5-12(13,14)15)8-16-9-11-4-2-7-18-11/h2,4,7,10,16H,3,5-6,8-9H2,1H3.
What are the key properties of N-(thiophen-2-ylmethyl)-2-(4,4,4-trifluorobutoxy)propan-1-amine?
N-(thiophen-2-ylmethyl)-2-(4,4,4-trifluorobutoxy)propan-1-amine has a molecular weight of 281.34 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thiophen-2-ylmethyl)-2-(4,4,4-trifluorobutoxy)propan-1-amine is sourced from PubChem (CID 82793135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).