1-(3-chloro-4-pyridinyl)-N-ethyl-3-(2,2,2-trifluoroethoxy)propan-2-amine

C12H16ClF3N2O — CID 103215549

IUPAC1-(3-chloro-4-pyridinyl)-N-ethyl-3-(2,2,2-trifluoroethoxy)propan-2-amine
SMILESCCNC(COCC(F)(F)F)Cc1ccncc1Cl
InChIInChI=1S/C12H16ClF3N2O/c1-2-18-10(7-19-8-12(14,15)16)5-9-3-4-17-6-11(9)13/h3-4,6,10,18H,2,5,7-8H2,1H3
InChIKeyCSQJESGOPWBRQG-UHFFFAOYSA-N
MW296.72 g/mol
LogP2.83
Rot. Bonds7

About 1-(3-chloro-4-pyridinyl)-N-ethyl-3-(2,2,2-trifluoroethoxy)propan-2-amine

1-(3-chloro-4-pyridinyl)-N-ethyl-3-(2,2,2-trifluoroethoxy)propan-2-amine (PubChem CID 103215549) has the molecular formula C12H16ClF3N2O and a molecular weight of 296.72 g/mol. Its IUPAC name is 1-(3-chloro-4-pyridinyl)-N-ethyl-3-(2,2,2-trifluoroethoxy)propan-2-amine.

Molecular Properties

Compound Name1-(3-chloro-4-pyridinyl)-N-ethyl-3-(2,2,2-trifluoroethoxy)propan-2-amine
PubChem CID103215549
Molecular FormulaC12H16ClF3N2O
Molecular Weight296.72 g/mol
Exact Mass296.09
IUPAC Name1-(3-chloro-4-pyridinyl)-N-ethyl-3-(2,2,2-trifluoroethoxy)propan-2-amine
SMILESCCNC(COCC(F)(F)F)Cc1ccncc1Cl
InChIInChI=1S/C12H16ClF3N2O/c1-2-18-10(7-19-8-12(14,15)16)5-9-3-4-17-6-11(9)13/h3-4,6,10,18H,2,5,7-8H2,1H3
InChIKeyCSQJESGOPWBRQG-UHFFFAOYSA-N
XLogP2.83
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.72
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-pyridinyl)-N-ethyl-3-(2,2,2-trifluoroethoxy)propan-2-amine?
The IUPAC name of 1-(3-chloro-4-pyridinyl)-N-ethyl-3-(2,2,2-trifluoroethoxy)propan-2-amine (CID 103215549) is 1-(3-chloro-4-pyridinyl)-N-ethyl-3-(2,2,2-trifluoroethoxy)propan-2-amine.
What is the SMILES notation for 1-(3-chloro-4-pyridinyl)-N-ethyl-3-(2,2,2-trifluoroethoxy)propan-2-amine?
The canonical SMILES for 1-(3-chloro-4-pyridinyl)-N-ethyl-3-(2,2,2-trifluoroethoxy)propan-2-amine is CCNC(COCC(F)(F)F)Cc1ccncc1Cl.
What is the InChIKey of 1-(3-chloro-4-pyridinyl)-N-ethyl-3-(2,2,2-trifluoroethoxy)propan-2-amine?
The InChIKey is CSQJESGOPWBRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3N2O/c1-2-18-10(7-19-8-12(14,15)16)5-9-3-4-17-6-11(9)13/h3-4,6,10,18H,2,5,7-8H2,1H3.
What are the key properties of 1-(3-chloro-4-pyridinyl)-N-ethyl-3-(2,2,2-trifluoroethoxy)propan-2-amine?
1-(3-chloro-4-pyridinyl)-N-ethyl-3-(2,2,2-trifluoroethoxy)propan-2-amine has a molecular weight of 296.72 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-pyridinyl)-N-ethyl-3-(2,2,2-trifluoroethoxy)propan-2-amine is sourced from PubChem (CID 103215549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).