3,4-difluoro-2-N-[2-(1-methylpiperidin-4-yl)ethyl]benzene-1,2-diamine

C14H21F2N3 — CID 114514963

IUPAC3,4-difluoro-2-N-[2-(1-methylpiperidin-4-yl)ethyl]benzene-1,2-diamine
SMILESCN1CCC(CCNc2c(N)ccc(F)c2F)CC1
InChIInChI=1S/C14H21F2N3/c1-19-8-5-10(6-9-19)4-7-18-14-12(17)3-2-11(15)13(14)16/h2-3,10,18H,4-9,17H2,1H3
InChIKeyKNODDRRLULGPGB-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.69
Rot. Bonds4

About 3,4-difluoro-2-N-[2-(1-methylpiperidin-4-yl)ethyl]benzene-1,2-diamine

3,4-difluoro-2-N-[2-(1-methylpiperidin-4-yl)ethyl]benzene-1,2-diamine (PubChem CID 114514963) has the molecular formula C14H21F2N3 and a molecular weight of 269.34 g/mol. Its IUPAC name is 3,4-difluoro-2-N-[2-(1-methylpiperidin-4-yl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3,4-difluoro-2-N-[2-(1-methylpiperidin-4-yl)ethyl]benzene-1,2-diamine
PubChem CID114514963
Molecular FormulaC14H21F2N3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name3,4-difluoro-2-N-[2-(1-methylpiperidin-4-yl)ethyl]benzene-1,2-diamine
SMILESCN1CCC(CCNc2c(N)ccc(F)c2F)CC1
InChIInChI=1S/C14H21F2N3/c1-19-8-5-10(6-9-19)4-7-18-14-12(17)3-2-11(15)13(14)16/h2-3,10,18H,4-9,17H2,1H3
InChIKeyKNODDRRLULGPGB-UHFFFAOYSA-N
XLogP2.69
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.69
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 3,4-difluoro-2-N-[2-(1-methylpiperidin-4-yl)ethyl]benzene-1,2-diamine?
The IUPAC name of 3,4-difluoro-2-N-[2-(1-methylpiperidin-4-yl)ethyl]benzene-1,2-diamine (CID 114514963) is 3,4-difluoro-2-N-[2-(1-methylpiperidin-4-yl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 3,4-difluoro-2-N-[2-(1-methylpiperidin-4-yl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 3,4-difluoro-2-N-[2-(1-methylpiperidin-4-yl)ethyl]benzene-1,2-diamine is CN1CCC(CCNc2c(N)ccc(F)c2F)CC1.
What is the InChIKey of 3,4-difluoro-2-N-[2-(1-methylpiperidin-4-yl)ethyl]benzene-1,2-diamine?
The InChIKey is KNODDRRLULGPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N3/c1-19-8-5-10(6-9-19)4-7-18-14-12(17)3-2-11(15)13(14)16/h2-3,10,18H,4-9,17H2,1H3.
What are the key properties of 3,4-difluoro-2-N-[2-(1-methylpiperidin-4-yl)ethyl]benzene-1,2-diamine?
3,4-difluoro-2-N-[2-(1-methylpiperidin-4-yl)ethyl]benzene-1,2-diamine has a molecular weight of 269.34 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2-N-[2-(1-methylpiperidin-4-yl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 114514963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).