4-chloro-5-fluoro-1-N-[(3-methyl-2-pyridinyl)methyl]benzene-1,2-diamine

C13H13ClFN3 — CID 66077847

IUPAC4-chloro-5-fluoro-1-N-[(3-methyl-2-pyridinyl)methyl]benzene-1,2-diamine
SMILESCc1cccnc1CNc1cc(F)c(Cl)cc1N
InChIInChI=1S/C13H13ClFN3/c1-8-3-2-4-17-13(8)7-18-12-6-10(15)9(14)5-11(12)16/h2-6,18H,7,16H2,1H3
InChIKeyKQJDKTVWNBQIOM-UHFFFAOYSA-N
MW265.72 g/mol
LogP3.38
Rot. Bonds3

About 4-chloro-5-fluoro-1-N-[(3-methyl-2-pyridinyl)methyl]benzene-1,2-diamine

4-chloro-5-fluoro-1-N-[(3-methyl-2-pyridinyl)methyl]benzene-1,2-diamine (PubChem CID 66077847) has the molecular formula C13H13ClFN3 and a molecular weight of 265.72 g/mol. Its IUPAC name is 4-chloro-5-fluoro-1-N-[(3-methyl-2-pyridinyl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-5-fluoro-1-N-[(3-methyl-2-pyridinyl)methyl]benzene-1,2-diamine
PubChem CID66077847
Molecular FormulaC13H13ClFN3
Molecular Weight265.72 g/mol
Exact Mass265.08
IUPAC Name4-chloro-5-fluoro-1-N-[(3-methyl-2-pyridinyl)methyl]benzene-1,2-diamine
SMILESCc1cccnc1CNc1cc(F)c(Cl)cc1N
InChIInChI=1S/C13H13ClFN3/c1-8-3-2-4-17-13(8)7-18-12-6-10(15)9(14)5-11(12)16/h2-6,18H,7,16H2,1H3
InChIKeyKQJDKTVWNBQIOM-UHFFFAOYSA-N
XLogP3.38
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.72
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-1-N-[(3-methyl-2-pyridinyl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-chloro-5-fluoro-1-N-[(3-methyl-2-pyridinyl)methyl]benzene-1,2-diamine (CID 66077847) is 4-chloro-5-fluoro-1-N-[(3-methyl-2-pyridinyl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-5-fluoro-1-N-[(3-methyl-2-pyridinyl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-chloro-5-fluoro-1-N-[(3-methyl-2-pyridinyl)methyl]benzene-1,2-diamine is Cc1cccnc1CNc1cc(F)c(Cl)cc1N.
What is the InChIKey of 4-chloro-5-fluoro-1-N-[(3-methyl-2-pyridinyl)methyl]benzene-1,2-diamine?
The InChIKey is KQJDKTVWNBQIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3/c1-8-3-2-4-17-13(8)7-18-12-6-10(15)9(14)5-11(12)16/h2-6,18H,7,16H2,1H3.
What are the key properties of 4-chloro-5-fluoro-1-N-[(3-methyl-2-pyridinyl)methyl]benzene-1,2-diamine?
4-chloro-5-fluoro-1-N-[(3-methyl-2-pyridinyl)methyl]benzene-1,2-diamine has a molecular weight of 265.72 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-1-N-[(3-methyl-2-pyridinyl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 66077847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).