N-[(5-chlorothiophen-2-yl)methyl]-N-[2-(2,2,2-trifluoroethoxy)ethyl]prop-2-en-1-amine

C12H15ClF3NOS — CID 112838790

IUPACN-[(5-chlorothiophen-2-yl)methyl]-N-[2-(2,2,2-trifluoroethoxy)ethyl]prop-2-en-1-amine
SMILESC=CCN(CCOCC(F)(F)F)Cc1ccc(Cl)s1
InChIInChI=1S/C12H15ClF3NOS/c1-2-5-17(6-7-18-9-12(14,15)16)8-10-3-4-11(13)19-10/h2-4H,1,5-9H2
InChIKeyIIXRLKBOJQMDKK-UHFFFAOYSA-N
MW313.77 g/mol
LogP3.97
Rot. Bonds8

About N-[(5-chlorothiophen-2-yl)methyl]-N-[2-(2,2,2-trifluoroethoxy)ethyl]prop-2-en-1-amine

N-[(5-chlorothiophen-2-yl)methyl]-N-[2-(2,2,2-trifluoroethoxy)ethyl]prop-2-en-1-amine (PubChem CID 112838790) has the molecular formula C12H15ClF3NOS and a molecular weight of 313.77 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-N-[2-(2,2,2-trifluoroethoxy)ethyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-N-[2-(2,2,2-trifluoroethoxy)ethyl]prop-2-en-1-amine
PubChem CID112838790
Molecular FormulaC12H15ClF3NOS
Molecular Weight313.77 g/mol
Exact Mass313.05
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-N-[2-(2,2,2-trifluoroethoxy)ethyl]prop-2-en-1-amine
SMILESC=CCN(CCOCC(F)(F)F)Cc1ccc(Cl)s1
InChIInChI=1S/C12H15ClF3NOS/c1-2-5-17(6-7-18-9-12(14,15)16)8-10-3-4-11(13)19-10/h2-4H,1,5-9H2
InChIKeyIIXRLKBOJQMDKK-UHFFFAOYSA-N
XLogP3.97
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.77
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-N-[2-(2,2,2-trifluoroethoxy)ethyl]prop-2-en-1-amine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-N-[2-(2,2,2-trifluoroethoxy)ethyl]prop-2-en-1-amine (CID 112838790) is N-[(5-chlorothiophen-2-yl)methyl]-N-[2-(2,2,2-trifluoroethoxy)ethyl]prop-2-en-1-amine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-N-[2-(2,2,2-trifluoroethoxy)ethyl]prop-2-en-1-amine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-N-[2-(2,2,2-trifluoroethoxy)ethyl]prop-2-en-1-amine is C=CCN(CCOCC(F)(F)F)Cc1ccc(Cl)s1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-N-[2-(2,2,2-trifluoroethoxy)ethyl]prop-2-en-1-amine?
The InChIKey is IIXRLKBOJQMDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3NOS/c1-2-5-17(6-7-18-9-12(14,15)16)8-10-3-4-11(13)19-10/h2-4H,1,5-9H2.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-N-[2-(2,2,2-trifluoroethoxy)ethyl]prop-2-en-1-amine?
N-[(5-chlorothiophen-2-yl)methyl]-N-[2-(2,2,2-trifluoroethoxy)ethyl]prop-2-en-1-amine has a molecular weight of 313.77 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-N-[2-(2,2,2-trifluoroethoxy)ethyl]prop-2-en-1-amine is sourced from PubChem (CID 112838790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).