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

C13H18ClF3N2O — CID 103215555

IUPAC1-(3-chloro-4-pyridinyl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-2-amine
SMILESCCCNC(COCC(F)(F)F)Cc1ccncc1Cl
InChIInChI=1S/C13H18ClF3N2O/c1-2-4-19-11(8-20-9-13(15,16)17)6-10-3-5-18-7-12(10)14/h3,5,7,11,19H,2,4,6,8-9H2,1H3
InChIKeyQJGPTWKAUDVELM-UHFFFAOYSA-N
MW310.75 g/mol
LogP3.22
Rot. Bonds8

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

1-(3-chloro-4-pyridinyl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-2-amine (PubChem CID 103215555) has the molecular formula C13H18ClF3N2O and a molecular weight of 310.75 g/mol. Its IUPAC name is 1-(3-chloro-4-pyridinyl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-2-amine.

Molecular Properties

Compound Name1-(3-chloro-4-pyridinyl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-2-amine
PubChem CID103215555
Molecular FormulaC13H18ClF3N2O
Molecular Weight310.75 g/mol
Exact Mass310.11
IUPAC Name1-(3-chloro-4-pyridinyl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-2-amine
SMILESCCCNC(COCC(F)(F)F)Cc1ccncc1Cl
InChIInChI=1S/C13H18ClF3N2O/c1-2-4-19-11(8-20-9-13(15,16)17)6-10-3-5-18-7-12(10)14/h3,5,7,11,19H,2,4,6,8-9H2,1H3
InChIKeyQJGPTWKAUDVELM-UHFFFAOYSA-N
XLogP3.22
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.75
LogP ≤ 53.22
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-propyl-3-(2,2,2-trifluoroethoxy)propan-2-amine?
The IUPAC name of 1-(3-chloro-4-pyridinyl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-2-amine (CID 103215555) is 1-(3-chloro-4-pyridinyl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-2-amine.
What is the SMILES notation for 1-(3-chloro-4-pyridinyl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-2-amine?
The canonical SMILES for 1-(3-chloro-4-pyridinyl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-2-amine is CCCNC(COCC(F)(F)F)Cc1ccncc1Cl.
What is the InChIKey of 1-(3-chloro-4-pyridinyl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-2-amine?
The InChIKey is QJGPTWKAUDVELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF3N2O/c1-2-4-19-11(8-20-9-13(15,16)17)6-10-3-5-18-7-12(10)14/h3,5,7,11,19H,2,4,6,8-9H2,1H3.
What are the key properties of 1-(3-chloro-4-pyridinyl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-2-amine?
1-(3-chloro-4-pyridinyl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-2-amine has a molecular weight of 310.75 g/mol, XLogP of 3.22, 8 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-propyl-3-(2,2,2-trifluoroethoxy)propan-2-amine is sourced from PubChem (CID 103215555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).