2-chloro-4-N-[(2-fluorophenyl)methyl]pyridine-3,4-diamine

C12H11ClFN3 — CID 10399928

IUPAC2-chloro-4-N-[(2-fluorophenyl)methyl]pyridine-3,4-diamine
SMILESNc1c(NCc2ccccc2F)ccnc1Cl
InChIInChI=1S/C12H11ClFN3/c13-12-11(15)10(5-6-16-12)17-7-8-3-1-2-4-9(8)14/h1-6H,7,15H2,(H,16,17)
InChIKeyDNMSCFKODPUARU-UHFFFAOYSA-N
MW251.69 g/mol
LogP3.07
Rot. Bonds3

About 2-chloro-4-N-[(2-fluorophenyl)methyl]pyridine-3,4-diamine

2-chloro-4-N-[(2-fluorophenyl)methyl]pyridine-3,4-diamine (PubChem CID 10399928) has the molecular formula C12H11ClFN3 and a molecular weight of 251.69 g/mol. Its IUPAC name is 2-chloro-4-N-[(2-fluorophenyl)methyl]pyridine-3,4-diamine.

Molecular Properties

Compound Name2-chloro-4-N-[(2-fluorophenyl)methyl]pyridine-3,4-diamine
PubChem CID10399928
Molecular FormulaC12H11ClFN3
Molecular Weight251.69 g/mol
Exact Mass251.06
IUPAC Name2-chloro-4-N-[(2-fluorophenyl)methyl]pyridine-3,4-diamine
SMILESNc1c(NCc2ccccc2F)ccnc1Cl
InChIInChI=1S/C12H11ClFN3/c13-12-11(15)10(5-6-16-12)17-7-8-3-1-2-4-9(8)14/h1-6H,7,15H2,(H,16,17)
InChIKeyDNMSCFKODPUARU-UHFFFAOYSA-N
XLogP3.07
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.69
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-fluoro-1-N-[(2-fluorophenyl)methyl]benzene-1,2-diamine
CID 66079324
2-chloro-N-[(2-fluorophenyl)methyl]-5-methylpyridin-3-amine
CID 114050780
3,5-difluoro-1-N-[(2-fluorophenyl)methyl]benzene-1,2-diamine
CID 115506482
2,3-difluoro-N-[(2-fluorophenyl)methyl]aniline
CID 61075368
4-chloro-N-[(2-fluorophenyl)methyl]pteridin-2-amine
CID 82459730
1-(2-chloro-3-pyridinyl)-3-[(2-fluorophenyl)methyl]urea
CID 47400847
2-N-[(2-fluorophenyl)methyl]-4,5-dimethylbenzene-1,2-diamine
CID 115126755
5-chloro-4-N-[(2-fluorophenyl)methyl]pyridine-3,4-diamine
CID 114285819
2,6-dichloro-N-[(2-fluorophenyl)methyl]aniline
CID 65469329
3-chloro-2-[(2-fluorophenyl)methylamino]pyridine-4-carboxylic acid
CID 107061814
5-chloro-2-[(2-fluorophenyl)methylamino]benzenecarbothioamide
CID 62494181
2,5-dichloro-N-[(2-fluorophenyl)methyl]-4-methylaniline
CID 104726385

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-N-[(2-fluorophenyl)methyl]pyridine-3,4-diamine?
The IUPAC name of 2-chloro-4-N-[(2-fluorophenyl)methyl]pyridine-3,4-diamine (CID 10399928) is 2-chloro-4-N-[(2-fluorophenyl)methyl]pyridine-3,4-diamine.
What is the SMILES notation for 2-chloro-4-N-[(2-fluorophenyl)methyl]pyridine-3,4-diamine?
The canonical SMILES for 2-chloro-4-N-[(2-fluorophenyl)methyl]pyridine-3,4-diamine is Nc1c(NCc2ccccc2F)ccnc1Cl.
What is the InChIKey of 2-chloro-4-N-[(2-fluorophenyl)methyl]pyridine-3,4-diamine?
The InChIKey is DNMSCFKODPUARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN3/c13-12-11(15)10(5-6-16-12)17-7-8-3-1-2-4-9(8)14/h1-6H,7,15H2,(H,16,17).
What are the key properties of 2-chloro-4-N-[(2-fluorophenyl)methyl]pyridine-3,4-diamine?
2-chloro-4-N-[(2-fluorophenyl)methyl]pyridine-3,4-diamine has a molecular weight of 251.69 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-N-[(2-fluorophenyl)methyl]pyridine-3,4-diamine is sourced from PubChem (CID 10399928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).