5-chloro-6-fluoro-1-N-(2-methoxyethyl)-1-N-(2-methylpropyl)benzene-1,2,4-triamine

C13H21ClFN3O — CID 103552877

IUPAC5-chloro-6-fluoro-1-N-(2-methoxyethyl)-1-N-(2-methylpropyl)benzene-1,2,4-triamine
SMILESCOCCN(CC(C)C)c1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C13H21ClFN3O/c1-8(2)7-18(4-5-19-3)13-10(17)6-9(16)11(14)12(13)15/h6,8H,4-5,7,16-17H2,1-3H3
InChIKeyPIFZLANVJOKUTC-UHFFFAOYSA-N
MW289.78 g/mol
LogP2.75
Rot. Bonds6

About 5-chloro-6-fluoro-1-N-(2-methoxyethyl)-1-N-(2-methylpropyl)benzene-1,2,4-triamine

5-chloro-6-fluoro-1-N-(2-methoxyethyl)-1-N-(2-methylpropyl)benzene-1,2,4-triamine (PubChem CID 103552877) has the molecular formula C13H21ClFN3O and a molecular weight of 289.78 g/mol. Its IUPAC name is 5-chloro-6-fluoro-1-N-(2-methoxyethyl)-1-N-(2-methylpropyl)benzene-1,2,4-triamine.

Molecular Properties

Compound Name5-chloro-6-fluoro-1-N-(2-methoxyethyl)-1-N-(2-methylpropyl)benzene-1,2,4-triamine
PubChem CID103552877
Molecular FormulaC13H21ClFN3O
Molecular Weight289.78 g/mol
Exact Mass289.14
IUPAC Name5-chloro-6-fluoro-1-N-(2-methoxyethyl)-1-N-(2-methylpropyl)benzene-1,2,4-triamine
SMILESCOCCN(CC(C)C)c1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C13H21ClFN3O/c1-8(2)7-18(4-5-19-3)13-10(17)6-9(16)11(14)12(13)15/h6,8H,4-5,7,16-17H2,1-3H3
InChIKeyPIFZLANVJOKUTC-UHFFFAOYSA-N
XLogP2.75
TPSA64.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-N-(2-methoxyethyl)-2-methyl-4-N-(2-methylpropyl)benzene-1,4-diamine
CID 54987138
5-chloro-1-N-cyclopentyl-6-fluoro-1-N-(2-methylpropyl)benzene-1,2,4-triamine
CID 103553299
4,5-dimethoxy-2-N-(2-methoxyethyl)-2-N-(2-methylpropyl)benzene-1,2-diamine
CID 83001129
5-chloro-6-fluoro-1-N-methyl-1-N-(4-methylpentan-2-yl)benzene-1,2,4-triamine
CID 103552904
3,4-difluoro-2-N,2-N-bis(2-methoxyethyl)benzene-1,2-diamine
CID 62531981
5-bromo-2-N-(2-methoxyethyl)-2-N-(2-methylpropyl)pyridine-2,3-diamine
CID 54986753
4-(chloromethyl)-N-(2-methoxyethyl)-2-methyl-N-(2-methylpropyl)aniline
CID 62123152
2-(4,6-diamino-3-chloro-N-ethyl-2-fluoroanilino)-N-propan-2-ylacetamide
CID 103552879
5-chloro-1-N-ethyl-6-fluoro-1-N-methylbenzene-1,2,4-triamine
CID 103552641
2,6-dichloro-1-N,1-N-bis(2-methoxyethyl)benzene-1,4-diamine
CID 106890000
6-N-(2-methoxyethyl)-6-N-(2-methylpropyl)-4-(trifluoromethyl)pyridine-2,6-diamine
CID 102717990
4-[2-methoxyethyl(2-methylpropyl)amino]-2-methylbenzenecarbothioamide
CID 81276883

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-fluoro-1-N-(2-methoxyethyl)-1-N-(2-methylpropyl)benzene-1,2,4-triamine?
The IUPAC name of 5-chloro-6-fluoro-1-N-(2-methoxyethyl)-1-N-(2-methylpropyl)benzene-1,2,4-triamine (CID 103552877) is 5-chloro-6-fluoro-1-N-(2-methoxyethyl)-1-N-(2-methylpropyl)benzene-1,2,4-triamine.
What is the SMILES notation for 5-chloro-6-fluoro-1-N-(2-methoxyethyl)-1-N-(2-methylpropyl)benzene-1,2,4-triamine?
The canonical SMILES for 5-chloro-6-fluoro-1-N-(2-methoxyethyl)-1-N-(2-methylpropyl)benzene-1,2,4-triamine is COCCN(CC(C)C)c1c(N)cc(N)c(Cl)c1F.
What is the InChIKey of 5-chloro-6-fluoro-1-N-(2-methoxyethyl)-1-N-(2-methylpropyl)benzene-1,2,4-triamine?
The InChIKey is PIFZLANVJOKUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClFN3O/c1-8(2)7-18(4-5-19-3)13-10(17)6-9(16)11(14)12(13)15/h6,8H,4-5,7,16-17H2,1-3H3.
What are the key properties of 5-chloro-6-fluoro-1-N-(2-methoxyethyl)-1-N-(2-methylpropyl)benzene-1,2,4-triamine?
5-chloro-6-fluoro-1-N-(2-methoxyethyl)-1-N-(2-methylpropyl)benzene-1,2,4-triamine has a molecular weight of 289.78 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-fluoro-1-N-(2-methoxyethyl)-1-N-(2-methylpropyl)benzene-1,2,4-triamine is sourced from PubChem (CID 103552877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).