N-[1-[2,4-dimethyl-5-[(prop-1-en-2-ylamino)methyl]thiophen-3-yl]ethenyl]-N-ethyl-3,3,3-trifluoropropan-1-amine

C17H25F3N2S — CID 137383374

IUPACN-[1-[2,4-dimethyl-5-[(prop-1-en-2-ylamino)methyl]thiophen-3-yl]ethenyl]-N-ethyl-3,3,3-trifluoropropan-1-amine
SMILESC=C(C)NCc1sc(C)c(C(=C)N(CC)CCC(F)(F)F)c1C
InChIInChI=1S/C17H25F3N2S/c1-7-22(9-8-17(18,19)20)13(5)16-12(4)15(23-14(16)6)10-21-11(2)3/h21H,2,5,7-10H2,1,3-4,6H3
InChIKeyQIAICFPDGACUPS-UHFFFAOYSA-N
MW346.46 g/mol
LogP5.23
Rot. Bonds8

About N-[1-[2,4-dimethyl-5-[(prop-1-en-2-ylamino)methyl]thiophen-3-yl]ethenyl]-N-ethyl-3,3,3-trifluoropropan-1-amine

N-[1-[2,4-dimethyl-5-[(prop-1-en-2-ylamino)methyl]thiophen-3-yl]ethenyl]-N-ethyl-3,3,3-trifluoropropan-1-amine (PubChem CID 137383374) has the molecular formula C17H25F3N2S and a molecular weight of 346.46 g/mol. Its IUPAC name is N-[1-[2,4-dimethyl-5-[(prop-1-en-2-ylamino)methyl]thiophen-3-yl]ethenyl]-N-ethyl-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound NameN-[1-[2,4-dimethyl-5-[(prop-1-en-2-ylamino)methyl]thiophen-3-yl]ethenyl]-N-ethyl-3,3,3-trifluoropropan-1-amine
PubChem CID137383374
Molecular FormulaC17H25F3N2S
Molecular Weight346.46 g/mol
Exact Mass346.17
IUPAC NameN-[1-[2,4-dimethyl-5-[(prop-1-en-2-ylamino)methyl]thiophen-3-yl]ethenyl]-N-ethyl-3,3,3-trifluoropropan-1-amine
SMILESC=C(C)NCc1sc(C)c(C(=C)N(CC)CCC(F)(F)F)c1C
InChIInChI=1S/C17H25F3N2S/c1-7-22(9-8-17(18,19)20)13(5)16-12(4)15(23-14(16)6)10-21-11(2)3/h21H,2,5,7-10H2,1,3-4,6H3
InChIKeyQIAICFPDGACUPS-UHFFFAOYSA-N
XLogP5.23
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.46
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2,4-dimethyl-5-[(prop-1-en-2-ylamino)methyl]thiophen-3-yl]ethenyl]-N-ethyl-3,3,3-trifluoropropan-1-amine?
The IUPAC name of N-[1-[2,4-dimethyl-5-[(prop-1-en-2-ylamino)methyl]thiophen-3-yl]ethenyl]-N-ethyl-3,3,3-trifluoropropan-1-amine (CID 137383374) is N-[1-[2,4-dimethyl-5-[(prop-1-en-2-ylamino)methyl]thiophen-3-yl]ethenyl]-N-ethyl-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for N-[1-[2,4-dimethyl-5-[(prop-1-en-2-ylamino)methyl]thiophen-3-yl]ethenyl]-N-ethyl-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for N-[1-[2,4-dimethyl-5-[(prop-1-en-2-ylamino)methyl]thiophen-3-yl]ethenyl]-N-ethyl-3,3,3-trifluoropropan-1-amine is C=C(C)NCc1sc(C)c(C(=C)N(CC)CCC(F)(F)F)c1C.
What is the InChIKey of N-[1-[2,4-dimethyl-5-[(prop-1-en-2-ylamino)methyl]thiophen-3-yl]ethenyl]-N-ethyl-3,3,3-trifluoropropan-1-amine?
The InChIKey is QIAICFPDGACUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N2S/c1-7-22(9-8-17(18,19)20)13(5)16-12(4)15(23-14(16)6)10-21-11(2)3/h21H,2,5,7-10H2,1,3-4,6H3.
What are the key properties of N-[1-[2,4-dimethyl-5-[(prop-1-en-2-ylamino)methyl]thiophen-3-yl]ethenyl]-N-ethyl-3,3,3-trifluoropropan-1-amine?
N-[1-[2,4-dimethyl-5-[(prop-1-en-2-ylamino)methyl]thiophen-3-yl]ethenyl]-N-ethyl-3,3,3-trifluoropropan-1-amine has a molecular weight of 346.46 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2,4-dimethyl-5-[(prop-1-en-2-ylamino)methyl]thiophen-3-yl]ethenyl]-N-ethyl-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 137383374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).