4-bromo-2-N-(1-chloropropan-2-yl)-2-N-methyl-5-(trifluoromethyl)benzene-1,2-diamine

C11H13BrClF3N2 — CID 121376829

IUPAC4-bromo-2-N-(1-chloropropan-2-yl)-2-N-methyl-5-(trifluoromethyl)benzene-1,2-diamine
SMILESCC(CCl)N(C)c1cc(Br)c(C(F)(F)F)cc1N
InChIInChI=1S/C11H13BrClF3N2/c1-6(5-13)18(2)10-4-8(12)7(3-9(10)17)11(14,15)16/h3-4,6H,5,17H2,1-2H3
InChIKeyLRZFCXSXOWJFBI-UHFFFAOYSA-N
MW345.59 g/mol
LogP4.11
Rot. Bonds3

About 4-bromo-2-N-(1-chloropropan-2-yl)-2-N-methyl-5-(trifluoromethyl)benzene-1,2-diamine

4-bromo-2-N-(1-chloropropan-2-yl)-2-N-methyl-5-(trifluoromethyl)benzene-1,2-diamine (PubChem CID 121376829) has the molecular formula C11H13BrClF3N2 and a molecular weight of 345.59 g/mol. Its IUPAC name is 4-bromo-2-N-(1-chloropropan-2-yl)-2-N-methyl-5-(trifluoromethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-(1-chloropropan-2-yl)-2-N-methyl-5-(trifluoromethyl)benzene-1,2-diamine
PubChem CID121376829
Molecular FormulaC11H13BrClF3N2
Molecular Weight345.59 g/mol
Exact Mass343.99
IUPAC Name4-bromo-2-N-(1-chloropropan-2-yl)-2-N-methyl-5-(trifluoromethyl)benzene-1,2-diamine
SMILESCC(CCl)N(C)c1cc(Br)c(C(F)(F)F)cc1N
InChIInChI=1S/C11H13BrClF3N2/c1-6(5-13)18(2)10-4-8(12)7(3-9(10)17)11(14,15)16/h3-4,6H,5,17H2,1-2H3
InChIKeyLRZFCXSXOWJFBI-UHFFFAOYSA-N
XLogP4.11
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.59
LogP ≤ 54.11
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-(1-chloropropan-2-yl)-2-N-methyl-5-(trifluoromethyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-(1-chloropropan-2-yl)-2-N-methyl-5-(trifluoromethyl)benzene-1,2-diamine (CID 121376829) is 4-bromo-2-N-(1-chloropropan-2-yl)-2-N-methyl-5-(trifluoromethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-(1-chloropropan-2-yl)-2-N-methyl-5-(trifluoromethyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-(1-chloropropan-2-yl)-2-N-methyl-5-(trifluoromethyl)benzene-1,2-diamine is CC(CCl)N(C)c1cc(Br)c(C(F)(F)F)cc1N.
What is the InChIKey of 4-bromo-2-N-(1-chloropropan-2-yl)-2-N-methyl-5-(trifluoromethyl)benzene-1,2-diamine?
The InChIKey is LRZFCXSXOWJFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClF3N2/c1-6(5-13)18(2)10-4-8(12)7(3-9(10)17)11(14,15)16/h3-4,6H,5,17H2,1-2H3.
What are the key properties of 4-bromo-2-N-(1-chloropropan-2-yl)-2-N-methyl-5-(trifluoromethyl)benzene-1,2-diamine?
4-bromo-2-N-(1-chloropropan-2-yl)-2-N-methyl-5-(trifluoromethyl)benzene-1,2-diamine has a molecular weight of 345.59 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-(1-chloropropan-2-yl)-2-N-methyl-5-(trifluoromethyl)benzene-1,2-diamine is sourced from PubChem (CID 121376829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).