5-chloro-4-[3-chloro-1-(oxan-4-ylmethyl)-2H-pyridin-6-yl]-2-fluoropyridine

C16H17Cl2FN2O — CID 141286312

IUPAC5-chloro-4-[3-chloro-1-(oxan-4-ylmethyl)-2H-pyridin-6-yl]-2-fluoropyridine
SMILESFc1cc(C2=CC=C(Cl)CN2CC2CCOCC2)c(Cl)cn1
InChIInChI=1S/C16H17Cl2FN2O/c17-12-1-2-15(13-7-16(19)20-8-14(13)18)21(10-12)9-11-3-5-22-6-4-11/h1-2,7-8,11H,3-6,9-10H2
InChIKeyIBJIIXQQELYIMJ-UHFFFAOYSA-N
MW343.23 g/mol
LogP4.08
Rot. Bonds3

About 5-chloro-4-[3-chloro-1-(oxan-4-ylmethyl)-2H-pyridin-6-yl]-2-fluoropyridine

5-chloro-4-[3-chloro-1-(oxan-4-ylmethyl)-2H-pyridin-6-yl]-2-fluoropyridine (PubChem CID 141286312) has the molecular formula C16H17Cl2FN2O and a molecular weight of 343.23 g/mol. Its IUPAC name is 5-chloro-4-[3-chloro-1-(oxan-4-ylmethyl)-2H-pyridin-6-yl]-2-fluoropyridine.

Molecular Properties

Compound Name5-chloro-4-[3-chloro-1-(oxan-4-ylmethyl)-2H-pyridin-6-yl]-2-fluoropyridine
PubChem CID141286312
Molecular FormulaC16H17Cl2FN2O
Molecular Weight343.23 g/mol
Exact Mass342.07
IUPAC Name5-chloro-4-[3-chloro-1-(oxan-4-ylmethyl)-2H-pyridin-6-yl]-2-fluoropyridine
SMILESFc1cc(C2=CC=C(Cl)CN2CC2CCOCC2)c(Cl)cn1
InChIInChI=1S/C16H17Cl2FN2O/c17-12-1-2-15(13-7-16(19)20-8-14(13)18)21(10-12)9-11-3-5-22-6-4-11/h1-2,7-8,11H,3-6,9-10H2
InChIKeyIBJIIXQQELYIMJ-UHFFFAOYSA-N
XLogP4.08
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1-{1-[(3,5-Dichloro-4-pyridinyl)methyl]-4-piperidinyl}ethyl)morpholine
CID 70766602
1-[(2-Chloro-4-pyridinyl)methyl]-4-(4-fluorophenyl)piperazine
CID 3395886
N-[(3,5-dichloro-4-pyridinyl)methyl]-N-methoxy-1-(oxan-4-yl)methanamine
CID 136559144
3-(5-chloro-2-fluoropyridin-4-yl)-5-fluoro-N-((tetrahydro-2H-pyran-4-yl)methyl)aniline
CID 67033472
5'-chloro-2'-fluoro-N-((tetrahydro-2H-pyran-4-yl)methyl)-3,4'-bipyridin-5-amine
CID 67043256
6-(2-Amino-3-chloro-4-pyridinyl)-3,6-difluoro-1-(oxan-4-ylmethyl)pyridin-2-amine
CID 67043456
6-(2-Amino-3-fluoro-4-pyridinyl)-5-chloro-6-fluoro-1-(oxan-4-ylmethyl)pyridin-2-amine
CID 68276184
6-(2-Amino-3-chloro-4-pyridinyl)-5-chloro-3,6-difluoro-1-(oxan-4-ylmethyl)pyridin-2-amine
CID 68296820
6-(3-chloro-4-pyridinyl)-3,6-difluoro-N-[(4-methyloxan-4-yl)methyl]-1H-pyridin-2-amine
CID 68296864
2-chloro-5-(5-chloro-2-fluoro-4-pyridinyl)-N-(oxan-4-ylmethyl)aniline
CID 69671695
5'-chloro-2',6-difluoro-N-((tetrahydro-2H-pyran-4-yl)methyl)-3,4'-bipyridin-5-amine
CID 69673730
3-(5-chloro-2-fluoro-4-pyridinyl)-4-fluoro-N-(oxan-4-ylmethyl)aniline
CID 69674805

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[3-chloro-1-(oxan-4-ylmethyl)-2H-pyridin-6-yl]-2-fluoropyridine?
The IUPAC name of 5-chloro-4-[3-chloro-1-(oxan-4-ylmethyl)-2H-pyridin-6-yl]-2-fluoropyridine (CID 141286312) is 5-chloro-4-[3-chloro-1-(oxan-4-ylmethyl)-2H-pyridin-6-yl]-2-fluoropyridine.
What is the SMILES notation for 5-chloro-4-[3-chloro-1-(oxan-4-ylmethyl)-2H-pyridin-6-yl]-2-fluoropyridine?
The canonical SMILES for 5-chloro-4-[3-chloro-1-(oxan-4-ylmethyl)-2H-pyridin-6-yl]-2-fluoropyridine is Fc1cc(C2=CC=C(Cl)CN2CC2CCOCC2)c(Cl)cn1.
What is the InChIKey of 5-chloro-4-[3-chloro-1-(oxan-4-ylmethyl)-2H-pyridin-6-yl]-2-fluoropyridine?
The InChIKey is IBJIIXQQELYIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2FN2O/c17-12-1-2-15(13-7-16(19)20-8-14(13)18)21(10-12)9-11-3-5-22-6-4-11/h1-2,7-8,11H,3-6,9-10H2.
What are the key properties of 5-chloro-4-[3-chloro-1-(oxan-4-ylmethyl)-2H-pyridin-6-yl]-2-fluoropyridine?
5-chloro-4-[3-chloro-1-(oxan-4-ylmethyl)-2H-pyridin-6-yl]-2-fluoropyridine has a molecular weight of 343.23 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[3-chloro-1-(oxan-4-ylmethyl)-2H-pyridin-6-yl]-2-fluoropyridine is sourced from PubChem (CID 141286312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).