4-bromo-2-N-(1-cyclopropylethyl)-5-fluoro-2-N-methylbenzene-1,2-diamine

C12H16BrFN2 — CID 116735526

IUPAC4-bromo-2-N-(1-cyclopropylethyl)-5-fluoro-2-N-methylbenzene-1,2-diamine
SMILESCC(C1CC1)N(C)c1cc(Br)c(F)cc1N
InChIInChI=1S/C12H16BrFN2/c1-7(8-3-4-8)16(2)12-5-9(13)10(14)6-11(12)15/h5-8H,3-4,15H2,1-2H3
InChIKeyITLGZZBAPSDUBJ-UHFFFAOYSA-N
MW287.18 g/mol
LogP3.41
Rot. Bonds3

About 4-bromo-2-N-(1-cyclopropylethyl)-5-fluoro-2-N-methylbenzene-1,2-diamine

4-bromo-2-N-(1-cyclopropylethyl)-5-fluoro-2-N-methylbenzene-1,2-diamine (PubChem CID 116735526) has the molecular formula C12H16BrFN2 and a molecular weight of 287.18 g/mol. Its IUPAC name is 4-bromo-2-N-(1-cyclopropylethyl)-5-fluoro-2-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-(1-cyclopropylethyl)-5-fluoro-2-N-methylbenzene-1,2-diamine
PubChem CID116735526
Molecular FormulaC12H16BrFN2
Molecular Weight287.18 g/mol
Exact Mass286.05
IUPAC Name4-bromo-2-N-(1-cyclopropylethyl)-5-fluoro-2-N-methylbenzene-1,2-diamine
SMILESCC(C1CC1)N(C)c1cc(Br)c(F)cc1N
InChIInChI=1S/C12H16BrFN2/c1-7(8-3-4-8)16(2)12-5-9(13)10(14)6-11(12)15/h5-8H,3-4,15H2,1-2H3
InChIKeyITLGZZBAPSDUBJ-UHFFFAOYSA-N
XLogP3.41
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.18
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-N-(1-cyclopropylethyl)-1-N-methylbenzene-1,2-diamine
CID 43568860
4-bromo-2-N-(cyclopropylmethyl)-5-fluoro-2-N-methylbenzene-1,2-diamine
CID 116735579
4-bromo-2-N-cyclopropyl-5-fluoro-2-N-(3-methylbutyl)benzene-1,2-diamine
CID 116735733
4-bromo-5-fluoro-2-N-methyl-2-N-(3-methylcyclohexyl)benzene-1,2-diamine
CID 116735634
4-bromo-2-N-(1,1-dioxothiolan-3-yl)-5-fluoro-2-N-methylbenzene-1,2-diamine
CID 116735561
1-[1-(2-amino-4-bromo-5-fluorophenyl)piperidin-4-yl]ethanol
CID 106835340
3-amino-4-[1-cyclopropylethyl(methyl)amino]benzamide
CID 43568852
4-bromo-2-N-[2-(dimethylamino)ethyl]-5-fluoro-2-N-(2-methylpropyl)benzene-1,2-diamine
CID 116735743
4-bromo-2-N-cyclopropyl-5-fluoro-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine
CID 116735744
2-bromo-5-[[1-cyclopropylethyl(methyl)amino]methyl]aniline
CID 115557018
5-bromo-4-fluoro-2-propan-2-yloxyaniline
CID 66111938
4-(2-aminobutyl)-N-(1-cyclopropylethyl)-2-fluoro-N-methylaniline
CID 63787146

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-(1-cyclopropylethyl)-5-fluoro-2-N-methylbenzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-(1-cyclopropylethyl)-5-fluoro-2-N-methylbenzene-1,2-diamine (CID 116735526) is 4-bromo-2-N-(1-cyclopropylethyl)-5-fluoro-2-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-(1-cyclopropylethyl)-5-fluoro-2-N-methylbenzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-(1-cyclopropylethyl)-5-fluoro-2-N-methylbenzene-1,2-diamine is CC(C1CC1)N(C)c1cc(Br)c(F)cc1N.
What is the InChIKey of 4-bromo-2-N-(1-cyclopropylethyl)-5-fluoro-2-N-methylbenzene-1,2-diamine?
The InChIKey is ITLGZZBAPSDUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2/c1-7(8-3-4-8)16(2)12-5-9(13)10(14)6-11(12)15/h5-8H,3-4,15H2,1-2H3.
What are the key properties of 4-bromo-2-N-(1-cyclopropylethyl)-5-fluoro-2-N-methylbenzene-1,2-diamine?
4-bromo-2-N-(1-cyclopropylethyl)-5-fluoro-2-N-methylbenzene-1,2-diamine has a molecular weight of 287.18 g/mol, XLogP of 3.41, 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-cyclopropylethyl)-5-fluoro-2-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 116735526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).