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

C11H15BrClFN2 — CID 145105939

IUPAC4-bromo-2-N-(2-chloroethyl)-5-(1-fluoroethyl)-2-N-methylbenzene-1,2-diamine
SMILESCC(F)c1cc(N)c(N(C)CCCl)cc1Br
InChIInChI=1S/C11H15BrClFN2/c1-7(14)8-5-10(15)11(6-9(8)12)16(2)4-3-13/h5-7H,3-4,15H2,1-2H3
InChIKeyOCUDYYXNBLWOPA-UHFFFAOYSA-N
MW309.61 g/mol
LogP3.74
Rot. Bonds4

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

4-bromo-2-N-(2-chloroethyl)-5-(1-fluoroethyl)-2-N-methylbenzene-1,2-diamine (PubChem CID 145105939) has the molecular formula C11H15BrClFN2 and a molecular weight of 309.61 g/mol. Its IUPAC name is 4-bromo-2-N-(2-chloroethyl)-5-(1-fluoroethyl)-2-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-(2-chloroethyl)-5-(1-fluoroethyl)-2-N-methylbenzene-1,2-diamine
PubChem CID145105939
Molecular FormulaC11H15BrClFN2
Molecular Weight309.61 g/mol
Exact Mass308.01
IUPAC Name4-bromo-2-N-(2-chloroethyl)-5-(1-fluoroethyl)-2-N-methylbenzene-1,2-diamine
SMILESCC(F)c1cc(N)c(N(C)CCCl)cc1Br
InChIInChI=1S/C11H15BrClFN2/c1-7(14)8-5-10(15)11(6-9(8)12)16(2)4-3-13/h5-7H,3-4,15H2,1-2H3
InChIKeyOCUDYYXNBLWOPA-UHFFFAOYSA-N
XLogP3.74
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.61
LogP ≤ 53.74
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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Related Compounds

5-bromo-N1-methyl-4-(trifluoromethyl)benzene-1,2-diamine
CID 168992029
4-Bromo-N1-ethyl-5-trifluoromethyl-benzene-1,2-diamine
CID 59176983
4-Bromo-N1-methyl-5-(trifluoromethyl)benzene-1,2-diamine
CID 59665234
4-bromo-2-N-[(4-fluorophenyl)methyl]-2-N-methylbenzene-1,2-diamine
CID 65343476
1-N-benzyl-4-bromo-5-fluoro-1-N-methylbenzene-1,2-diamine
CID 66111076
2-N-benzyl-4-bromo-5-fluoro-2-N-methylbenzene-1,2-diamine
CID 116735295
7-Bromo-1-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxaline
CID 121365267
5-bromo-N-(2-chloroethyl)-N1-methyl-4-(trifluoromethyl)benzene-1,2-diamine
CID 121365309
7-Bromo-6-(difluoromethyl)-1-methyl-1,2,3,4-tetrahydroquinoxaline
CID 121365359
5-bromo-N-(1-chloropropan-2-yl)-N-methyl-2-nitro-4-(trifluoromethyl)aniline
CID 121365489
7-Bromo-1,2-dimethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxaline
CID 121365501
5-bromo-N-(2-chloroethyl)-4-(difluoromethyl)-N-methylbenzene-1,2-diamine
CID 121376811

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-(2-chloroethyl)-5-(1-fluoroethyl)-2-N-methylbenzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-(2-chloroethyl)-5-(1-fluoroethyl)-2-N-methylbenzene-1,2-diamine (CID 145105939) is 4-bromo-2-N-(2-chloroethyl)-5-(1-fluoroethyl)-2-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-(2-chloroethyl)-5-(1-fluoroethyl)-2-N-methylbenzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-(2-chloroethyl)-5-(1-fluoroethyl)-2-N-methylbenzene-1,2-diamine is CC(F)c1cc(N)c(N(C)CCCl)cc1Br.
What is the InChIKey of 4-bromo-2-N-(2-chloroethyl)-5-(1-fluoroethyl)-2-N-methylbenzene-1,2-diamine?
The InChIKey is OCUDYYXNBLWOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrClFN2/c1-7(14)8-5-10(15)11(6-9(8)12)16(2)4-3-13/h5-7H,3-4,15H2,1-2H3.
What are the key properties of 4-bromo-2-N-(2-chloroethyl)-5-(1-fluoroethyl)-2-N-methylbenzene-1,2-diamine?
4-bromo-2-N-(2-chloroethyl)-5-(1-fluoroethyl)-2-N-methylbenzene-1,2-diamine has a molecular weight of 309.61 g/mol, XLogP of 3.74, 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-fluoroethyl)-2-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 145105939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).