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

C10H12BrClF2N2 — CID 121376811

IUPAC4-bromo-2-N-(2-chloroethyl)-5-(difluoromethyl)-2-N-methylbenzene-1,2-diamine
SMILESCN(CCCl)c1cc(Br)c(C(F)F)cc1N
InChIInChI=1S/C10H12BrClF2N2/c1-16(3-2-12)9-5-7(11)6(10(13)14)4-8(9)15/h4-5,10H,2-3,15H2,1H3
InChIKeyXDMCUELZSPLAGD-UHFFFAOYSA-N
MW313.57 g/mol
LogP3.64
Rot. Bonds4

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

4-bromo-2-N-(2-chloroethyl)-5-(difluoromethyl)-2-N-methylbenzene-1,2-diamine (PubChem CID 121376811) has the molecular formula C10H12BrClF2N2 and a molecular weight of 313.57 g/mol. Its IUPAC name is 4-bromo-2-N-(2-chloroethyl)-5-(difluoromethyl)-2-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-(2-chloroethyl)-5-(difluoromethyl)-2-N-methylbenzene-1,2-diamine
PubChem CID121376811
Molecular FormulaC10H12BrClF2N2
Molecular Weight313.57 g/mol
Exact Mass311.98
IUPAC Name4-bromo-2-N-(2-chloroethyl)-5-(difluoromethyl)-2-N-methylbenzene-1,2-diamine
SMILESCN(CCCl)c1cc(Br)c(C(F)F)cc1N
InChIInChI=1S/C10H12BrClF2N2/c1-16(3-2-12)9-5-7(11)6(10(13)14)4-8(9)15/h4-5,10H,2-3,15H2,1H3
InChIKeyXDMCUELZSPLAGD-UHFFFAOYSA-N
XLogP3.64
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.57
LogP ≤ 53.64
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-N1-methyl-3-(trifluoromethyl)benzene-1,2-diamine
CID 101043798
N1-Benzyl-4-bromo-N1-(2,2-difluoroethyl)benzene-1,2-diamine
CID 117927479
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-(1-chloropropan-2-yl)-4-[difluoro(iodo)methyl]-N-methyl-2-nitroaniline
CID 121373096
5-bromo-N1-(1-chloropropan-2-yl)-N1-methyl-4-(trifluoromethyl)benzene-1,2-diamine
CID 121376829

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-(2-chloroethyl)-5-(difluoromethyl)-2-N-methylbenzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-(2-chloroethyl)-5-(difluoromethyl)-2-N-methylbenzene-1,2-diamine (CID 121376811) is 4-bromo-2-N-(2-chloroethyl)-5-(difluoromethyl)-2-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-(2-chloroethyl)-5-(difluoromethyl)-2-N-methylbenzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-(2-chloroethyl)-5-(difluoromethyl)-2-N-methylbenzene-1,2-diamine is CN(CCCl)c1cc(Br)c(C(F)F)cc1N.
What is the InChIKey of 4-bromo-2-N-(2-chloroethyl)-5-(difluoromethyl)-2-N-methylbenzene-1,2-diamine?
The InChIKey is XDMCUELZSPLAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrClF2N2/c1-16(3-2-12)9-5-7(11)6(10(13)14)4-8(9)15/h4-5,10H,2-3,15H2,1H3.
What are the key properties of 4-bromo-2-N-(2-chloroethyl)-5-(difluoromethyl)-2-N-methylbenzene-1,2-diamine?
4-bromo-2-N-(2-chloroethyl)-5-(difluoromethyl)-2-N-methylbenzene-1,2-diamine has a molecular weight of 313.57 g/mol, XLogP of 3.64, 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-(difluoromethyl)-2-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 121376811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).