2-bromo-5-methyl-1-N-[1-(trifluoromethyl)cyclopropyl]benzene-1,4-diamine

C11H12BrF3N2 — CID 114159601

IUPAC2-bromo-5-methyl-1-N-[1-(trifluoromethyl)cyclopropyl]benzene-1,4-diamine
SMILESCc1cc(NC2(C(F)(F)F)CC2)c(Br)cc1N
InChIInChI=1S/C11H12BrF3N2/c1-6-4-9(7(12)5-8(6)16)17-10(2-3-10)11(13,14)15/h4-5,17H,2-3,16H2,1H3
InChIKeyDKMXECPGRCOABH-UHFFFAOYSA-N
MW309.13 g/mol
LogP3.85
Rot. Bonds2

About 2-bromo-5-methyl-1-N-[1-(trifluoromethyl)cyclopropyl]benzene-1,4-diamine

2-bromo-5-methyl-1-N-[1-(trifluoromethyl)cyclopropyl]benzene-1,4-diamine (PubChem CID 114159601) has the molecular formula C11H12BrF3N2 and a molecular weight of 309.13 g/mol. Its IUPAC name is 2-bromo-5-methyl-1-N-[1-(trifluoromethyl)cyclopropyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-bromo-5-methyl-1-N-[1-(trifluoromethyl)cyclopropyl]benzene-1,4-diamine
PubChem CID114159601
Molecular FormulaC11H12BrF3N2
Molecular Weight309.13 g/mol
Exact Mass308.01
IUPAC Name2-bromo-5-methyl-1-N-[1-(trifluoromethyl)cyclopropyl]benzene-1,4-diamine
SMILESCc1cc(NC2(C(F)(F)F)CC2)c(Br)cc1N
InChIInChI=1S/C11H12BrF3N2/c1-6-4-9(7(12)5-8(6)16)17-10(2-3-10)11(13,14)15/h4-5,17H,2-3,16H2,1H3
InChIKeyDKMXECPGRCOABH-UHFFFAOYSA-N
XLogP3.85
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.13
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2,4-diamine
CID 106217302
2-bromo-1-N-(2,3-dimethyloxolan-3-yl)-5-methylbenzene-1,4-diamine
CID 114095308
3-bromo-4-methyl-2-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2,5-diamine
CID 114159603
5-amino-2,4-dimethyl-N-[1-(trifluoromethyl)cyclopropyl]benzamide
CID 106208292
3-(4-amino-2-bromo-5-methylanilino)-1,1,1-trifluoropropan-2-ol
CID 114092974
2-bromo-1-N-[(1-ethylcyclopentyl)methyl]-5-methylbenzene-1,4-diamine
CID 114124625
methyl 2-amino-4-fluoro-5-[[1-(trifluoromethyl)cyclopropyl]amino]benzoate
CID 106219367
3-amino-4-methyl-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide
CID 106208577
2-bromo-1-N-(3-methoxy-2,2-dimethylcyclobutyl)-5-methylbenzene-1,4-diamine
CID 114118687
4-bromo-5-fluoro-2-nitro-N-[1-(trifluoromethyl)cyclopropyl]aniline
CID 106215071
3-fluoro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzenesulfonamide
CID 106214896
2-bromo-6-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid
CID 114159520

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methyl-1-N-[1-(trifluoromethyl)cyclopropyl]benzene-1,4-diamine?
The IUPAC name of 2-bromo-5-methyl-1-N-[1-(trifluoromethyl)cyclopropyl]benzene-1,4-diamine (CID 114159601) is 2-bromo-5-methyl-1-N-[1-(trifluoromethyl)cyclopropyl]benzene-1,4-diamine.
What is the SMILES notation for 2-bromo-5-methyl-1-N-[1-(trifluoromethyl)cyclopropyl]benzene-1,4-diamine?
The canonical SMILES for 2-bromo-5-methyl-1-N-[1-(trifluoromethyl)cyclopropyl]benzene-1,4-diamine is Cc1cc(NC2(C(F)(F)F)CC2)c(Br)cc1N.
What is the InChIKey of 2-bromo-5-methyl-1-N-[1-(trifluoromethyl)cyclopropyl]benzene-1,4-diamine?
The InChIKey is DKMXECPGRCOABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3N2/c1-6-4-9(7(12)5-8(6)16)17-10(2-3-10)11(13,14)15/h4-5,17H,2-3,16H2,1H3.
What are the key properties of 2-bromo-5-methyl-1-N-[1-(trifluoromethyl)cyclopropyl]benzene-1,4-diamine?
2-bromo-5-methyl-1-N-[1-(trifluoromethyl)cyclopropyl]benzene-1,4-diamine has a molecular weight of 309.13 g/mol, XLogP of 3.85, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methyl-1-N-[1-(trifluoromethyl)cyclopropyl]benzene-1,4-diamine is sourced from PubChem (CID 114159601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).