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

C12H16BrClF2N2 — CID 139398924

IUPAC4-bromo-2-N-(1-chloropropan-2-yl)-5-(1,1-difluoroethyl)-2-N-methylbenzene-1,2-diamine
SMILESCC(CCl)N(C)c1cc(Br)c(C(C)(F)F)cc1N
InChIInChI=1S/C12H16BrClF2N2/c1-7(6-14)18(3)11-5-9(13)8(4-10(11)17)12(2,15)16/h4-5,7H,6,17H2,1-3H3
InChIKeyVZOUYBLTAXVLRE-UHFFFAOYSA-N
MW341.63 g/mol
LogP4.21
Rot. Bonds4

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

4-bromo-2-N-(1-chloropropan-2-yl)-5-(1,1-difluoroethyl)-2-N-methylbenzene-1,2-diamine (PubChem CID 139398924) has the molecular formula C12H16BrClF2N2 and a molecular weight of 341.63 g/mol. Its IUPAC name is 4-bromo-2-N-(1-chloropropan-2-yl)-5-(1,1-difluoroethyl)-2-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-(1-chloropropan-2-yl)-5-(1,1-difluoroethyl)-2-N-methylbenzene-1,2-diamine
PubChem CID139398924
Molecular FormulaC12H16BrClF2N2
Molecular Weight341.63 g/mol
Exact Mass340.02
IUPAC Name4-bromo-2-N-(1-chloropropan-2-yl)-5-(1,1-difluoroethyl)-2-N-methylbenzene-1,2-diamine
SMILESCC(CCl)N(C)c1cc(Br)c(C(C)(F)F)cc1N
InChIInChI=1S/C12H16BrClF2N2/c1-7(6-14)18(3)11-5-9(13)8(4-10(11)17)12(2,15)16/h4-5,7H,6,17H2,1-3H3
InChIKeyVZOUYBLTAXVLRE-UHFFFAOYSA-N
XLogP4.21
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.63
LogP ≤ 54.21
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
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-N-(2-chloroethyl)-4-(difluoromethyl)-N-methylbenzene-1,2-diamine
CID 121376811
5-bromo-N1-(1-chloropropan-2-yl)-N1-methyl-4-(trifluoromethyl)benzene-1,2-diamine
CID 121376829
5-bromo-N-(2-chloroethyl)-4-(difluoromethyl)-N-methyl-2-nitro-aniline
CID 121376843

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-(1-chloropropan-2-yl)-5-(1,1-difluoroethyl)-2-N-methylbenzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-(1-chloropropan-2-yl)-5-(1,1-difluoroethyl)-2-N-methylbenzene-1,2-diamine (CID 139398924) is 4-bromo-2-N-(1-chloropropan-2-yl)-5-(1,1-difluoroethyl)-2-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-(1-chloropropan-2-yl)-5-(1,1-difluoroethyl)-2-N-methylbenzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-(1-chloropropan-2-yl)-5-(1,1-difluoroethyl)-2-N-methylbenzene-1,2-diamine is CC(CCl)N(C)c1cc(Br)c(C(C)(F)F)cc1N.
What is the InChIKey of 4-bromo-2-N-(1-chloropropan-2-yl)-5-(1,1-difluoroethyl)-2-N-methylbenzene-1,2-diamine?
The InChIKey is VZOUYBLTAXVLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClF2N2/c1-7(6-14)18(3)11-5-9(13)8(4-10(11)17)12(2,15)16/h4-5,7H,6,17H2,1-3H3.
What are the key properties of 4-bromo-2-N-(1-chloropropan-2-yl)-5-(1,1-difluoroethyl)-2-N-methylbenzene-1,2-diamine?
4-bromo-2-N-(1-chloropropan-2-yl)-5-(1,1-difluoroethyl)-2-N-methylbenzene-1,2-diamine has a molecular weight of 341.63 g/mol, XLogP of 4.21, 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-(1-chloropropan-2-yl)-5-(1,1-difluoroethyl)-2-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 139398924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).