5-chloro-6-fluoro-1-N-[2-(1-methylpiperidin-4-yl)ethyl]benzene-1,2,4-triamine

C14H22ClFN4 — CID 103553520

IUPAC5-chloro-6-fluoro-1-N-[2-(1-methylpiperidin-4-yl)ethyl]benzene-1,2,4-triamine
SMILESCN1CCC(CCNc2c(N)cc(N)c(Cl)c2F)CC1
InChIInChI=1S/C14H22ClFN4/c1-20-6-3-9(4-7-20)2-5-19-14-11(18)8-10(17)12(15)13(14)16/h8-9,19H,2-7,17-18H2,1H3
InChIKeyCCQVTGJCYLNYNP-UHFFFAOYSA-N
MW300.81 g/mol
LogP2.79
Rot. Bonds4

About 5-chloro-6-fluoro-1-N-[2-(1-methylpiperidin-4-yl)ethyl]benzene-1,2,4-triamine

5-chloro-6-fluoro-1-N-[2-(1-methylpiperidin-4-yl)ethyl]benzene-1,2,4-triamine (PubChem CID 103553520) has the molecular formula C14H22ClFN4 and a molecular weight of 300.81 g/mol. Its IUPAC name is 5-chloro-6-fluoro-1-N-[2-(1-methylpiperidin-4-yl)ethyl]benzene-1,2,4-triamine.

Molecular Properties

Compound Name5-chloro-6-fluoro-1-N-[2-(1-methylpiperidin-4-yl)ethyl]benzene-1,2,4-triamine
PubChem CID103553520
Molecular FormulaC14H22ClFN4
Molecular Weight300.81 g/mol
Exact Mass300.15
IUPAC Name5-chloro-6-fluoro-1-N-[2-(1-methylpiperidin-4-yl)ethyl]benzene-1,2,4-triamine
SMILESCN1CCC(CCNc2c(N)cc(N)c(Cl)c2F)CC1
InChIInChI=1S/C14H22ClFN4/c1-20-6-3-9(4-7-20)2-5-19-14-11(18)8-10(17)12(15)13(14)16/h8-9,19H,2-7,17-18H2,1H3
InChIKeyCCQVTGJCYLNYNP-UHFFFAOYSA-N
XLogP2.79
TPSA67.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-difluoro-2-N-[2-(1-methylpiperidin-4-yl)ethyl]benzene-1,2-diamine
CID 114514963
5-chloro-1-N-(3-cyclopentylpropyl)-6-fluorobenzene-1,2,4-triamine
CID 106007183
5-chloro-6-fluoro-1-N-(2-piperidin-1-ylethyl)benzene-1,2,4-triamine
CID 103552870
4,5-dichloro-2-N-[2-(1-methylpiperidin-4-yl)ethyl]benzene-1,2-diamine
CID 114514955
2-chloro-5-methyl-4-N-[2-(1-methylpiperidin-4-yl)ethyl]benzene-1,4-diamine
CID 114514975
5-chloro-6-fluoro-1-N-(2-methylsulfanylethyl)benzene-1,2,4-triamine
CID 103553150
5-chloro-1-N-[2-[ethyl(methyl)amino]ethyl]-6-fluorobenzene-1,2,4-triamine
CID 103553047
5-chloro-4-N-[2-(1-methylpiperidin-4-yl)ethyl]pyrimidine-4,6-diamine
CID 114049894
2-amino-4-fluoro-5-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 114516577
3-amino-4,5-dichloro-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide
CID 114514817
5-chloro-1-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-fluorobenzene-1,2,4-triamine
CID 103553524
1-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]-4-ethylcyclohexan-1-ol
CID 103553214

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-fluoro-1-N-[2-(1-methylpiperidin-4-yl)ethyl]benzene-1,2,4-triamine?
The IUPAC name of 5-chloro-6-fluoro-1-N-[2-(1-methylpiperidin-4-yl)ethyl]benzene-1,2,4-triamine (CID 103553520) is 5-chloro-6-fluoro-1-N-[2-(1-methylpiperidin-4-yl)ethyl]benzene-1,2,4-triamine.
What is the SMILES notation for 5-chloro-6-fluoro-1-N-[2-(1-methylpiperidin-4-yl)ethyl]benzene-1,2,4-triamine?
The canonical SMILES for 5-chloro-6-fluoro-1-N-[2-(1-methylpiperidin-4-yl)ethyl]benzene-1,2,4-triamine is CN1CCC(CCNc2c(N)cc(N)c(Cl)c2F)CC1.
What is the InChIKey of 5-chloro-6-fluoro-1-N-[2-(1-methylpiperidin-4-yl)ethyl]benzene-1,2,4-triamine?
The InChIKey is CCQVTGJCYLNYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClFN4/c1-20-6-3-9(4-7-20)2-5-19-14-11(18)8-10(17)12(15)13(14)16/h8-9,19H,2-7,17-18H2,1H3.
What are the key properties of 5-chloro-6-fluoro-1-N-[2-(1-methylpiperidin-4-yl)ethyl]benzene-1,2,4-triamine?
5-chloro-6-fluoro-1-N-[2-(1-methylpiperidin-4-yl)ethyl]benzene-1,2,4-triamine has a molecular weight of 300.81 g/mol, XLogP of 2.79, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-fluoro-1-N-[2-(1-methylpiperidin-4-yl)ethyl]benzene-1,2,4-triamine is sourced from PubChem (CID 103553520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).