4-bromo-2-N-(2-chloroethyl)-5-(1,1-difluoroethyl)-2-N-methylbenzene-1,2-diamine

C11H14BrClF2N2 — CID 145090670

IUPAC4-bromo-2-N-(2-chloroethyl)-5-(1,1-difluoroethyl)-2-N-methylbenzene-1,2-diamine
SMILESCN(CCCl)c1cc(Br)c(C(C)(F)F)cc1N
InChIInChI=1S/C11H14BrClF2N2/c1-11(14,15)7-5-9(16)10(6-8(7)12)17(2)4-3-13/h5-6H,3-4,16H2,1-2H3
InChIKeyLZOKSFGLFHCYDM-UHFFFAOYSA-N
MW327.60 g/mol
LogP3.82
Rot. Bonds4

About 4-bromo-2-N-(2-chloroethyl)-5-(1,1-difluoroethyl)-2-N-methylbenzene-1,2-diamine

4-bromo-2-N-(2-chloroethyl)-5-(1,1-difluoroethyl)-2-N-methylbenzene-1,2-diamine (PubChem CID 145090670) has the molecular formula C11H14BrClF2N2 and a molecular weight of 327.60 g/mol. Its IUPAC name is 4-bromo-2-N-(2-chloroethyl)-5-(1,1-difluoroethyl)-2-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-(2-chloroethyl)-5-(1,1-difluoroethyl)-2-N-methylbenzene-1,2-diamine
PubChem CID145090670
Molecular FormulaC11H14BrClF2N2
Molecular Weight327.60 g/mol
Exact Mass326.00
IUPAC Name4-bromo-2-N-(2-chloroethyl)-5-(1,1-difluoroethyl)-2-N-methylbenzene-1,2-diamine
SMILESCN(CCCl)c1cc(Br)c(C(C)(F)F)cc1N
InChIInChI=1S/C11H14BrClF2N2/c1-11(14,15)7-5-9(16)10(6-8(7)12)17(2)4-3-13/h5-6H,3-4,16H2,1-2H3
InChIKeyLZOKSFGLFHCYDM-UHFFFAOYSA-N
XLogP3.82
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.60
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-(2-chloroethyl)-5-(1,1-difluoroethyl)-2-N-methylbenzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-(2-chloroethyl)-5-(1,1-difluoroethyl)-2-N-methylbenzene-1,2-diamine (CID 145090670) is 4-bromo-2-N-(2-chloroethyl)-5-(1,1-difluoroethyl)-2-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-(2-chloroethyl)-5-(1,1-difluoroethyl)-2-N-methylbenzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-(2-chloroethyl)-5-(1,1-difluoroethyl)-2-N-methylbenzene-1,2-diamine is CN(CCCl)c1cc(Br)c(C(C)(F)F)cc1N.
What is the InChIKey of 4-bromo-2-N-(2-chloroethyl)-5-(1,1-difluoroethyl)-2-N-methylbenzene-1,2-diamine?
The InChIKey is LZOKSFGLFHCYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClF2N2/c1-11(14,15)7-5-9(16)10(6-8(7)12)17(2)4-3-13/h5-6H,3-4,16H2,1-2H3.
What are the key properties of 4-bromo-2-N-(2-chloroethyl)-5-(1,1-difluoroethyl)-2-N-methylbenzene-1,2-diamine?
4-bromo-2-N-(2-chloroethyl)-5-(1,1-difluoroethyl)-2-N-methylbenzene-1,2-diamine has a molecular weight of 327.60 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-(2-chloroethyl)-5-(1,1-difluoroethyl)-2-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 145090670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).