N'-[4-chloro-2-fluoro-5-[(2-methyl-3-pyridinyl)oxy]phenyl]methanediamine

C13H13ClFN3O — CID 163708784

IUPACN'-[4-chloro-2-fluoro-5-[(2-methyl-3-pyridinyl)oxy]phenyl]methanediamine
SMILESCc1ncccc1Oc1cc(NCN)c(F)cc1Cl
InChIInChI=1S/C13H13ClFN3O/c1-8-12(3-2-4-17-8)19-13-6-11(18-7-16)10(15)5-9(13)14/h2-6,18H,7,16H2,1H3
InChIKeyKHJQICHOXUTVAP-UHFFFAOYSA-N
MW281.72 g/mol
LogP3.30
Rot. Bonds4

About N'-[4-chloro-2-fluoro-5-[(2-methyl-3-pyridinyl)oxy]phenyl]methanediamine

N'-[4-chloro-2-fluoro-5-[(2-methyl-3-pyridinyl)oxy]phenyl]methanediamine (PubChem CID 163708784) has the molecular formula C13H13ClFN3O and a molecular weight of 281.72 g/mol. Its IUPAC name is N'-[4-chloro-2-fluoro-5-[(2-methyl-3-pyridinyl)oxy]phenyl]methanediamine.

Molecular Properties

Compound NameN'-[4-chloro-2-fluoro-5-[(2-methyl-3-pyridinyl)oxy]phenyl]methanediamine
PubChem CID163708784
Molecular FormulaC13H13ClFN3O
Molecular Weight281.72 g/mol
Exact Mass281.07
IUPAC NameN'-[4-chloro-2-fluoro-5-[(2-methyl-3-pyridinyl)oxy]phenyl]methanediamine
SMILESCc1ncccc1Oc1cc(NCN)c(F)cc1Cl
InChIInChI=1S/C13H13ClFN3O/c1-8-12(3-2-4-17-8)19-13-6-11(18-7-16)10(15)5-9(13)14/h2-6,18H,7,16H2,1H3
InChIKeyKHJQICHOXUTVAP-UHFFFAOYSA-N
XLogP3.30
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[3-(5-acetamido-2-chloro-4-fluorophenoxy)-2-pyridinyl]oxy]propanoate
CID 18619250
methyl 2-[[3-(2-chloro-4-fluoro-5-methylphenoxy)-2-pyridinyl]oxy]acetate
CID 138664444
3-[4-chloro-2-(chloromethyl)phenoxy]-2-methylpyridine
CID 114847144
3-[2-(bromomethyl)-4-chlorophenoxy]-2-methylpyridine
CID 107088857
ethyl 2-[[3-[2-chloro-5-[[4-[4-chloro-5-[[2-(2-ethoxy-2-oxoethoxy)-3-pyridinyl]oxy]-2-fluoroanilino]-1,1,1-trifluoro-4-oxobut-2-en-2-yl]amino]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate
CID 138725936
2-[2-[(2-methyl-3-pyridinyl)oxy]-3-pyridinyl]ethanamine
CID 114057582
3,5-difluoro-4-[(2-methyl-3-pyridinyl)oxy]benzenecarbothioamide
CID 81285627
[4-methoxy-2-[(2-methyl-3-pyridinyl)oxy]phenyl]methanamine
CID 81300033
2,4-dichloro-N-[5-chloro-2-[(2-methyl-3-pyridinyl)oxy]-3-pyridinyl]benzenesulfonamide
CID 59849898
3,5-difluoro-4-[(2-methyl-3-pyridinyl)oxy]benzonitrile
CID 81283347
N-[(4-chloro-2-fluorophenyl)methyl]-2-methylpyridin-3-amine
CID 114842458
3-(3-chloro-2-nitrophenoxy)-2-methylpyridine
CID 104835444

Frequently Asked Questions

What is the IUPAC name of N'-[4-chloro-2-fluoro-5-[(2-methyl-3-pyridinyl)oxy]phenyl]methanediamine?
The IUPAC name of N'-[4-chloro-2-fluoro-5-[(2-methyl-3-pyridinyl)oxy]phenyl]methanediamine (CID 163708784) is N'-[4-chloro-2-fluoro-5-[(2-methyl-3-pyridinyl)oxy]phenyl]methanediamine.
What is the SMILES notation for N'-[4-chloro-2-fluoro-5-[(2-methyl-3-pyridinyl)oxy]phenyl]methanediamine?
The canonical SMILES for N'-[4-chloro-2-fluoro-5-[(2-methyl-3-pyridinyl)oxy]phenyl]methanediamine is Cc1ncccc1Oc1cc(NCN)c(F)cc1Cl.
What is the InChIKey of N'-[4-chloro-2-fluoro-5-[(2-methyl-3-pyridinyl)oxy]phenyl]methanediamine?
The InChIKey is KHJQICHOXUTVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O/c1-8-12(3-2-4-17-8)19-13-6-11(18-7-16)10(15)5-9(13)14/h2-6,18H,7,16H2,1H3.
What are the key properties of N'-[4-chloro-2-fluoro-5-[(2-methyl-3-pyridinyl)oxy]phenyl]methanediamine?
N'-[4-chloro-2-fluoro-5-[(2-methyl-3-pyridinyl)oxy]phenyl]methanediamine has a molecular weight of 281.72 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-chloro-2-fluoro-5-[(2-methyl-3-pyridinyl)oxy]phenyl]methanediamine is sourced from PubChem (CID 163708784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).