2-chloro-5-(chloromethyl)pyridine;N-[(6-chloro-3-pyridinyl)methyl]-2,2-difluoroethanamine;2,2-difluoroethanamine;N-ethyl-N-propan-2-ylpropan-2-amine

C24H38Cl3F4N5 — CID 160879495

IUPAC2-chloro-5-(chloromethyl)pyridine;N-[(6-chloro-3-pyridinyl)methyl]-2,2-difluoroethanamine;2,2-difluoroethanamine;N-ethyl-N-propan-2-ylpropan-2-amine
SMILESCCN(C(C)C)C(C)C.ClCc1ccc(Cl)nc1.FC(F)CNCc1ccc(Cl)nc1.NCC(F)F
InChIInChI=1S/C8H9ClF2N2.C8H19N.C6H5Cl2N.C2H5F2N/c9-7-2-1-6(4-13-7)3-12-5-8(10)11;1-6-9(7(2)3)8(4)5;7-3-5-1-2-6(8)9-4-5;3-2(4)1-5/h1-2,4,8,12H,3,5H2;7-8H,6H2,1-5H3;1-2,4H,3H2;2H,1,5H2
InChIKeySMVRMKAKBURQEA-UHFFFAOYSA-N
MW578.95 g/mol
LogP6.90
Rot. Bonds9

About 2-chloro-5-(chloromethyl)pyridine;N-[(6-chloro-3-pyridinyl)methyl]-2,2-difluoroethanamine;2,2-difluoroethanamine;N-ethyl-N-propan-2-ylpropan-2-amine

2-chloro-5-(chloromethyl)pyridine;N-[(6-chloro-3-pyridinyl)methyl]-2,2-difluoroethanamine;2,2-difluoroethanamine;N-ethyl-N-propan-2-ylpropan-2-amine (PubChem CID 160879495) has the molecular formula C24H38Cl3F4N5 and a molecular weight of 578.95 g/mol. Its IUPAC name is 2-chloro-5-(chloromethyl)pyridine;N-[(6-chloro-3-pyridinyl)methyl]-2,2-difluoroethanamine;2,2-difluoroethanamine;N-ethyl-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound Name2-chloro-5-(chloromethyl)pyridine;N-[(6-chloro-3-pyridinyl)methyl]-2,2-difluoroethanamine;2,2-difluoroethanamine;N-ethyl-N-propan-2-ylpropan-2-amine
PubChem CID160879495
Molecular FormulaC24H38Cl3F4N5
Molecular Weight578.95 g/mol
Exact Mass577.21
IUPAC Name2-chloro-5-(chloromethyl)pyridine;N-[(6-chloro-3-pyridinyl)methyl]-2,2-difluoroethanamine;2,2-difluoroethanamine;N-ethyl-N-propan-2-ylpropan-2-amine
SMILESCCN(C(C)C)C(C)C.ClCc1ccc(Cl)nc1.FC(F)CNCc1ccc(Cl)nc1.NCC(F)F
InChIInChI=1S/C8H9ClF2N2.C8H19N.C6H5Cl2N.C2H5F2N/c9-7-2-1-6(4-13-7)3-12-5-8(10)11;1-6-9(7(2)3)8(4)5;7-3-5-1-2-6(8)9-4-5;3-2(4)1-5/h1-2,4,8,12H,3,5H2;7-8H,6H2,1-5H3;1-2,4H,3H2;2H,1,5H2
InChIKeySMVRMKAKBURQEA-UHFFFAOYSA-N
XLogP6.90
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.95
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-chloro-5-(chloromethyl)pyridine;N-[(6-chloro-3-pyridinyl)methyl]-2,2-difluoroethanamine;2,2-difluoroethanamine;N-ethyl-N-propan-2-ylpropan-2-amine with MolForge

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Related Compounds

1-N-[(6-chloro-3-pyridinyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 115683677
2,2-difluoro-N-[(6-methoxy-3-pyridinyl)methyl]ethanamine
CID 62989233
N-[(6-chloro-3-pyridinyl)methyl]-2-propan-2-yloxyethanamine
CID 104588324
N'-[(6-chloro-3-pyridinyl)methyl]propane-1,3-diamine;hydrochloride
CID 86584506
2-[(6-chloro-3-pyridinyl)methylamino]-1-(4-methylphenyl)ethanol
CID 111476645
2-[(6-chloro-3-pyridinyl)methylamino]-1-(2,6-difluorophenyl)ethanol
CID 110898133
(6-chloro-3-pyridinyl)methylhydrazine;hydrochloride
CID 53229944
N-[(6-chloro-3-pyridinyl)methyl]-N-ethylbutan-2-amine
CID 43274506
N-[(6-chloro-3-pyridinyl)methyl]-3,3-dimethylbutan-1-amine
CID 115683638
N-[[6-(2,2-difluoroethoxymethyl)-3-pyridinyl]methyl]-2-methylpropan-1-amine
CID 82006767
N-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115683712
2,2-difluoro-N-[[4-(2-methylpropyl)phenyl]methyl]ethanamine
CID 115406032

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(chloromethyl)pyridine;N-[(6-chloro-3-pyridinyl)methyl]-2,2-difluoroethanamine;2,2-difluoroethanamine;N-ethyl-N-propan-2-ylpropan-2-amine?
The IUPAC name of 2-chloro-5-(chloromethyl)pyridine;N-[(6-chloro-3-pyridinyl)methyl]-2,2-difluoroethanamine;2,2-difluoroethanamine;N-ethyl-N-propan-2-ylpropan-2-amine (CID 160879495) is 2-chloro-5-(chloromethyl)pyridine;N-[(6-chloro-3-pyridinyl)methyl]-2,2-difluoroethanamine;2,2-difluoroethanamine;N-ethyl-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for 2-chloro-5-(chloromethyl)pyridine;N-[(6-chloro-3-pyridinyl)methyl]-2,2-difluoroethanamine;2,2-difluoroethanamine;N-ethyl-N-propan-2-ylpropan-2-amine?
The canonical SMILES for 2-chloro-5-(chloromethyl)pyridine;N-[(6-chloro-3-pyridinyl)methyl]-2,2-difluoroethanamine;2,2-difluoroethanamine;N-ethyl-N-propan-2-ylpropan-2-amine is CCN(C(C)C)C(C)C.ClCc1ccc(Cl)nc1.FC(F)CNCc1ccc(Cl)nc1.NCC(F)F.
What is the InChIKey of 2-chloro-5-(chloromethyl)pyridine;N-[(6-chloro-3-pyridinyl)methyl]-2,2-difluoroethanamine;2,2-difluoroethanamine;N-ethyl-N-propan-2-ylpropan-2-amine?
The InChIKey is SMVRMKAKBURQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF2N2.C8H19N.C6H5Cl2N.C2H5F2N/c9-7-2-1-6(4-13-7)3-12-5-8(10)11;1-6-9(7(2)3)8(4)5;7-3-5-1-2-6(8)9-4-5;3-2(4)1-5/h1-2,4,8,12H,3,5H2;7-8H,6H2,1-5H3;1-2,4H,3H2;2H,1,5H2.
What are the key properties of 2-chloro-5-(chloromethyl)pyridine;N-[(6-chloro-3-pyridinyl)methyl]-2,2-difluoroethanamine;2,2-difluoroethanamine;N-ethyl-N-propan-2-ylpropan-2-amine?
2-chloro-5-(chloromethyl)pyridine;N-[(6-chloro-3-pyridinyl)methyl]-2,2-difluoroethanamine;2,2-difluoroethanamine;N-ethyl-N-propan-2-ylpropan-2-amine has a molecular weight of 578.95 g/mol, XLogP of 6.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(chloromethyl)pyridine;N-[(6-chloro-3-pyridinyl)methyl]-2,2-difluoroethanamine;2,2-difluoroethanamine;N-ethyl-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 160879495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).