5-chloro-1-N-[4-(dimethylamino)butan-2-yl]-6-fluorobenzene-1,2,4-triamine

C12H20ClFN4 — CID 103552862

IUPAC5-chloro-1-N-[4-(dimethylamino)butan-2-yl]-6-fluorobenzene-1,2,4-triamine
SMILESCC(CCN(C)C)Nc1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C12H20ClFN4/c1-7(4-5-18(2)3)17-12-9(16)6-8(15)10(13)11(12)14/h6-7,17H,4-5,15-16H2,1-3H3
InChIKeyQWFMZLLBEUQNCE-UHFFFAOYSA-N
MW274.77 g/mol
LogP2.40
Rot. Bonds5

About 5-chloro-1-N-[4-(dimethylamino)butan-2-yl]-6-fluorobenzene-1,2,4-triamine

5-chloro-1-N-[4-(dimethylamino)butan-2-yl]-6-fluorobenzene-1,2,4-triamine (PubChem CID 103552862) has the molecular formula C12H20ClFN4 and a molecular weight of 274.77 g/mol. Its IUPAC name is 5-chloro-1-N-[4-(dimethylamino)butan-2-yl]-6-fluorobenzene-1,2,4-triamine.

Molecular Properties

Compound Name5-chloro-1-N-[4-(dimethylamino)butan-2-yl]-6-fluorobenzene-1,2,4-triamine
PubChem CID103552862
Molecular FormulaC12H20ClFN4
Molecular Weight274.77 g/mol
Exact Mass274.14
IUPAC Name5-chloro-1-N-[4-(dimethylamino)butan-2-yl]-6-fluorobenzene-1,2,4-triamine
SMILESCC(CCN(C)C)Nc1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C12H20ClFN4/c1-7(4-5-18(2)3)17-12-9(16)6-8(15)10(13)11(12)14/h6-7,17H,4-5,15-16H2,1-3H3
InChIKeyQWFMZLLBEUQNCE-UHFFFAOYSA-N
XLogP2.40
TPSA67.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-chloro-1-N-[4-(dimethylamino)butan-2-yl]-6-fluorobenzene-1,2,4-triamine with MolForge

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Related Compounds

o-Phenylenediamine, 4-chloro-N-(2-(diethylamino)ethyl)-
CID 379214
4-Chloro-N~1~-(propan-2-yl)benzene-1,2-diamine
CID 2735745
2-Chloro-5-fluoro-4-piperazin-1-ylaniline
CID 19606804
4-chloro-2-N-ethyl-5-fluorobenzene-1,2-diamine
CID 59177249
4-chloro-5-fluoro-1-N-methylbenzene-1,2-diamine
CID 66078158
5-Chloro-4-fluoro-2-(4-methylpiperazin-1-yl)aniline
CID 66079118
4-chloro-N2-cyclopropyl-5-fluoro-N2-methyl-benzene-1,2-diamine
CID 67320692
2-N-(3-chloro-4-fluorophenyl)-1-N,1-N-dimethylcyclohexane-1,2,4-triamine
CID 67628458
2-N-(3-chloro-4-fluorophenyl)cyclohexane-1,2,4-triamine
CID 67628830
5-Chloro-2-methylamino-4-(3-(trifluoromethyl)piperidin-1-yl)aniline
CID 67957692
4-Chloro-2-methylamino-5-(4-trifluoromethyl-piperidin-1-yl)aniline
CID 67957790
5-Chloro-2-methylamino-4-(4-fluoropiperidin-1-yl)-aniline
CID 67957985

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-N-[4-(dimethylamino)butan-2-yl]-6-fluorobenzene-1,2,4-triamine?
The IUPAC name of 5-chloro-1-N-[4-(dimethylamino)butan-2-yl]-6-fluorobenzene-1,2,4-triamine (CID 103552862) is 5-chloro-1-N-[4-(dimethylamino)butan-2-yl]-6-fluorobenzene-1,2,4-triamine.
What is the SMILES notation for 5-chloro-1-N-[4-(dimethylamino)butan-2-yl]-6-fluorobenzene-1,2,4-triamine?
The canonical SMILES for 5-chloro-1-N-[4-(dimethylamino)butan-2-yl]-6-fluorobenzene-1,2,4-triamine is CC(CCN(C)C)Nc1c(N)cc(N)c(Cl)c1F.
What is the InChIKey of 5-chloro-1-N-[4-(dimethylamino)butan-2-yl]-6-fluorobenzene-1,2,4-triamine?
The InChIKey is QWFMZLLBEUQNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClFN4/c1-7(4-5-18(2)3)17-12-9(16)6-8(15)10(13)11(12)14/h6-7,17H,4-5,15-16H2,1-3H3.
What are the key properties of 5-chloro-1-N-[4-(dimethylamino)butan-2-yl]-6-fluorobenzene-1,2,4-triamine?
5-chloro-1-N-[4-(dimethylamino)butan-2-yl]-6-fluorobenzene-1,2,4-triamine has a molecular weight of 274.77 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-N-[4-(dimethylamino)butan-2-yl]-6-fluorobenzene-1,2,4-triamine is sourced from PubChem (CID 103552862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).