5-chloro-1-N-[2-[di(propan-2-yl)amino]ethyl]-6-fluorobenzene-1,2,4-triamine

C14H24ClFN4 — CID 103552503

IUPAC5-chloro-1-N-[2-[di(propan-2-yl)amino]ethyl]-6-fluorobenzene-1,2,4-triamine
SMILESCC(C)N(CCNc1c(N)cc(N)c(Cl)c1F)C(C)C
InChIInChI=1S/C14H24ClFN4/c1-8(2)20(9(3)4)6-5-19-14-11(18)7-10(17)12(15)13(14)16/h7-9,19H,5-6,17-18H2,1-4H3
InChIKeyQFPWDCRZCOUXHK-UHFFFAOYSA-N
MW302.83 g/mol
LogP3.17
Rot. Bonds6

About 5-chloro-1-N-[2-[di(propan-2-yl)amino]ethyl]-6-fluorobenzene-1,2,4-triamine

5-chloro-1-N-[2-[di(propan-2-yl)amino]ethyl]-6-fluorobenzene-1,2,4-triamine (PubChem CID 103552503) has the molecular formula C14H24ClFN4 and a molecular weight of 302.83 g/mol. Its IUPAC name is 5-chloro-1-N-[2-[di(propan-2-yl)amino]ethyl]-6-fluorobenzene-1,2,4-triamine.

Molecular Properties

Compound Name5-chloro-1-N-[2-[di(propan-2-yl)amino]ethyl]-6-fluorobenzene-1,2,4-triamine
PubChem CID103552503
Molecular FormulaC14H24ClFN4
Molecular Weight302.83 g/mol
Exact Mass302.17
IUPAC Name5-chloro-1-N-[2-[di(propan-2-yl)amino]ethyl]-6-fluorobenzene-1,2,4-triamine
SMILESCC(C)N(CCNc1c(N)cc(N)c(Cl)c1F)C(C)C
InChIInChI=1S/C14H24ClFN4/c1-8(2)20(9(3)4)6-5-19-14-11(18)7-10(17)12(15)13(14)16/h7-9,19H,5-6,17-18H2,1-4H3
InChIKeyQFPWDCRZCOUXHK-UHFFFAOYSA-N
XLogP3.17
TPSA67.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 53.17
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

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
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4-chloro-2-N-ethyl-5-fluorobenzene-1,2-diamine
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4-chloro-5-fluoro-1-N-methylbenzene-1,2-diamine
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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-[2-[di(propan-2-yl)amino]ethyl]-6-fluorobenzene-1,2,4-triamine?
The IUPAC name of 5-chloro-1-N-[2-[di(propan-2-yl)amino]ethyl]-6-fluorobenzene-1,2,4-triamine (CID 103552503) is 5-chloro-1-N-[2-[di(propan-2-yl)amino]ethyl]-6-fluorobenzene-1,2,4-triamine.
What is the SMILES notation for 5-chloro-1-N-[2-[di(propan-2-yl)amino]ethyl]-6-fluorobenzene-1,2,4-triamine?
The canonical SMILES for 5-chloro-1-N-[2-[di(propan-2-yl)amino]ethyl]-6-fluorobenzene-1,2,4-triamine is CC(C)N(CCNc1c(N)cc(N)c(Cl)c1F)C(C)C.
What is the InChIKey of 5-chloro-1-N-[2-[di(propan-2-yl)amino]ethyl]-6-fluorobenzene-1,2,4-triamine?
The InChIKey is QFPWDCRZCOUXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClFN4/c1-8(2)20(9(3)4)6-5-19-14-11(18)7-10(17)12(15)13(14)16/h7-9,19H,5-6,17-18H2,1-4H3.
What are the key properties of 5-chloro-1-N-[2-[di(propan-2-yl)amino]ethyl]-6-fluorobenzene-1,2,4-triamine?
5-chloro-1-N-[2-[di(propan-2-yl)amino]ethyl]-6-fluorobenzene-1,2,4-triamine has a molecular weight of 302.83 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-N-[2-[di(propan-2-yl)amino]ethyl]-6-fluorobenzene-1,2,4-triamine is sourced from PubChem (CID 103552503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).