4-chloro-5-(4-fluoropiperidin-1-yl)-1-N-methylbenzene-1,2-diamine

C12H17ClFN3 — CID 67957985

IUPAC4-chloro-5-(4-fluoropiperidin-1-yl)-1-N-methylbenzene-1,2-diamine
SMILESCNc1cc(N2CCC(F)CC2)c(Cl)cc1N
InChIInChI=1S/C12H17ClFN3/c1-16-11-7-12(9(13)6-10(11)15)17-4-2-8(14)3-5-17/h6-8,16H,2-5,15H2,1H3
InChIKeyWLSCYHGUPCLKLY-UHFFFAOYSA-N
MW257.74 g/mol
LogP2.90
Rot. Bonds2

About 4-chloro-5-(4-fluoropiperidin-1-yl)-1-N-methylbenzene-1,2-diamine

4-chloro-5-(4-fluoropiperidin-1-yl)-1-N-methylbenzene-1,2-diamine (PubChem CID 67957985) has the molecular formula C12H17ClFN3 and a molecular weight of 257.74 g/mol. Its IUPAC name is 4-chloro-5-(4-fluoropiperidin-1-yl)-1-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-5-(4-fluoropiperidin-1-yl)-1-N-methylbenzene-1,2-diamine
PubChem CID67957985
Molecular FormulaC12H17ClFN3
Molecular Weight257.74 g/mol
Exact Mass257.11
IUPAC Name4-chloro-5-(4-fluoropiperidin-1-yl)-1-N-methylbenzene-1,2-diamine
SMILESCNc1cc(N2CCC(F)CC2)c(Cl)cc1N
InChIInChI=1S/C12H17ClFN3/c1-16-11-7-12(9(13)6-10(11)15)17-4-2-8(14)3-5-17/h6-8,16H,2-5,15H2,1H3
InChIKeyWLSCYHGUPCLKLY-UHFFFAOYSA-N
XLogP2.90
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 52.90
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-(4-fluoropiperidin-1-yl)-1-N-methylbenzene-1,2-diamine?
The IUPAC name of 4-chloro-5-(4-fluoropiperidin-1-yl)-1-N-methylbenzene-1,2-diamine (CID 67957985) is 4-chloro-5-(4-fluoropiperidin-1-yl)-1-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 4-chloro-5-(4-fluoropiperidin-1-yl)-1-N-methylbenzene-1,2-diamine?
The canonical SMILES for 4-chloro-5-(4-fluoropiperidin-1-yl)-1-N-methylbenzene-1,2-diamine is CNc1cc(N2CCC(F)CC2)c(Cl)cc1N.
What is the InChIKey of 4-chloro-5-(4-fluoropiperidin-1-yl)-1-N-methylbenzene-1,2-diamine?
The InChIKey is WLSCYHGUPCLKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN3/c1-16-11-7-12(9(13)6-10(11)15)17-4-2-8(14)3-5-17/h6-8,16H,2-5,15H2,1H3.
What are the key properties of 4-chloro-5-(4-fluoropiperidin-1-yl)-1-N-methylbenzene-1,2-diamine?
4-chloro-5-(4-fluoropiperidin-1-yl)-1-N-methylbenzene-1,2-diamine has a molecular weight of 257.74 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(4-fluoropiperidin-1-yl)-1-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 67957985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).