N-[(3,6-dichloro-2-pyridinyl)methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine

C11H13Cl2F3N2 — CID 55127728

IUPACN-[(3,6-dichloro-2-pyridinyl)methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCCCN(Cc1nc(Cl)ccc1Cl)CC(F)(F)F
InChIInChI=1S/C11H13Cl2F3N2/c1-2-5-18(7-11(14,15)16)6-9-8(12)3-4-10(13)17-9/h3-4H,2,5-7H2,1H3
InChIKeyPAYVSSWPXGPUKO-UHFFFAOYSA-N
MW301.14 g/mol
LogP4.16
Rot. Bonds5

About N-[(3,6-dichloro-2-pyridinyl)methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine

N-[(3,6-dichloro-2-pyridinyl)methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine (PubChem CID 55127728) has the molecular formula C11H13Cl2F3N2 and a molecular weight of 301.14 g/mol. Its IUPAC name is N-[(3,6-dichloro-2-pyridinyl)methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine.

Molecular Properties

Compound NameN-[(3,6-dichloro-2-pyridinyl)methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine
PubChem CID55127728
Molecular FormulaC11H13Cl2F3N2
Molecular Weight301.14 g/mol
Exact Mass300.04
IUPAC NameN-[(3,6-dichloro-2-pyridinyl)methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCCCN(Cc1nc(Cl)ccc1Cl)CC(F)(F)F
InChIInChI=1S/C11H13Cl2F3N2/c1-2-5-18(7-11(14,15)16)6-9-8(12)3-4-10(13)17-9/h3-4H,2,5-7H2,1H3
InChIKeyPAYVSSWPXGPUKO-UHFFFAOYSA-N
XLogP4.16
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3,6-dichloro-2-pyridinyl)methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine?
The IUPAC name of N-[(3,6-dichloro-2-pyridinyl)methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine (CID 55127728) is N-[(3,6-dichloro-2-pyridinyl)methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine.
What is the SMILES notation for N-[(3,6-dichloro-2-pyridinyl)methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine?
The canonical SMILES for N-[(3,6-dichloro-2-pyridinyl)methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine is CCCN(Cc1nc(Cl)ccc1Cl)CC(F)(F)F.
What is the InChIKey of N-[(3,6-dichloro-2-pyridinyl)methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine?
The InChIKey is PAYVSSWPXGPUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2F3N2/c1-2-5-18(7-11(14,15)16)6-9-8(12)3-4-10(13)17-9/h3-4H,2,5-7H2,1H3.
What are the key properties of N-[(3,6-dichloro-2-pyridinyl)methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine?
N-[(3,6-dichloro-2-pyridinyl)methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine has a molecular weight of 301.14 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,6-dichloro-2-pyridinyl)methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine is sourced from PubChem (CID 55127728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).