3-fluoro-2-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine

C13H14FN3 — CID 115125857

IUPAC3-fluoro-2-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine
SMILESNc1cccc(F)c1NCCc1ccncc1
InChIInChI=1S/C13H14FN3/c14-11-2-1-3-12(15)13(11)17-9-6-10-4-7-16-8-5-10/h1-5,7-8,17H,6,9,15H2
InChIKeyDNSLZMNMNXGFSN-UHFFFAOYSA-N
MW231.27 g/mol
LogP2.46
Rot. Bonds4

About 3-fluoro-2-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine

3-fluoro-2-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine (PubChem CID 115125857) has the molecular formula C13H14FN3 and a molecular weight of 231.27 g/mol. Its IUPAC name is 3-fluoro-2-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-fluoro-2-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine
PubChem CID115125857
Molecular FormulaC13H14FN3
Molecular Weight231.27 g/mol
Exact Mass231.12
IUPAC Name3-fluoro-2-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine
SMILESNc1cccc(F)c1NCCc1ccncc1
InChIInChI=1S/C13H14FN3/c14-11-2-1-3-12(15)13(11)17-9-6-10-4-7-16-8-5-10/h1-5,7-8,17H,6,9,15H2
InChIKeyDNSLZMNMNXGFSN-UHFFFAOYSA-N
XLogP2.46
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-2-N-[2-(4-methylphenyl)ethyl]benzene-1,2-diamine
CID 115125830
3,4-difluoro-2-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine
CID 62531809
2-N-[2-(4-ethylphenyl)ethyl]-3-fluorobenzene-1,2-diamine
CID 115125831
3-fluoro-2-N-[2-(3-methylphenyl)ethyl]benzene-1,2-diamine
CID 115125852
3-fluoro-2-N-pyridin-4-ylbenzene-1,2-diamine
CID 115125636
2,6-difluoro-N-(2-pyridin-3-ylethyl)aniline
CID 55169588
2-N-[2-(2,5-difluorophenyl)ethyl]-3-fluorobenzene-1,2-diamine
CID 115125843
2-N-(3,3-difluoropropyl)-3-fluorobenzene-1,2-diamine
CID 131093444
3-fluoro-2-N-(2-methoxyethyl)benzene-1,2-diamine
CID 53255758
2-N-[2-(5-bromothiophen-2-yl)ethyl]-3-fluorobenzene-1,2-diamine
CID 115125840
2,6-dichloro-4-fluoro-N-(2-pyridin-4-ylethyl)aniline
CID 83077807
2-methyl-4-N-(2-pyridin-4-ylethyl)benzene-1,4-diamine
CID 23104838

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine?
The IUPAC name of 3-fluoro-2-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine (CID 115125857) is 3-fluoro-2-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine.
What is the SMILES notation for 3-fluoro-2-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine?
The canonical SMILES for 3-fluoro-2-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine is Nc1cccc(F)c1NCCc1ccncc1.
What is the InChIKey of 3-fluoro-2-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine?
The InChIKey is DNSLZMNMNXGFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3/c14-11-2-1-3-12(15)13(11)17-9-6-10-4-7-16-8-5-10/h1-5,7-8,17H,6,9,15H2.
What are the key properties of 3-fluoro-2-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine?
3-fluoro-2-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine has a molecular weight of 231.27 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine is sourced from PubChem (CID 115125857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).