4-bromo-5-fluoro-1-N-(3,3,5,5-tetramethylcyclohexyl)benzene-1,2-diamine

C16H24BrFN2 — CID 103965326

IUPAC4-bromo-5-fluoro-1-N-(3,3,5,5-tetramethylcyclohexyl)benzene-1,2-diamine
SMILESCC1(C)CC(Nc2cc(F)c(Br)cc2N)CC(C)(C)C1
InChIInChI=1S/C16H24BrFN2/c1-15(2)7-10(8-16(3,4)9-15)20-14-6-12(18)11(17)5-13(14)19/h5-6,10,20H,7-9,19H2,1-4H3
InChIKeyIHKOHBZCNGMERB-UHFFFAOYSA-N
MW343.28 g/mol
LogP5.19
Rot. Bonds2

About 4-bromo-5-fluoro-1-N-(3,3,5,5-tetramethylcyclohexyl)benzene-1,2-diamine

4-bromo-5-fluoro-1-N-(3,3,5,5-tetramethylcyclohexyl)benzene-1,2-diamine (PubChem CID 103965326) has the molecular formula C16H24BrFN2 and a molecular weight of 343.28 g/mol. Its IUPAC name is 4-bromo-5-fluoro-1-N-(3,3,5,5-tetramethylcyclohexyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-5-fluoro-1-N-(3,3,5,5-tetramethylcyclohexyl)benzene-1,2-diamine
PubChem CID103965326
Molecular FormulaC16H24BrFN2
Molecular Weight343.28 g/mol
Exact Mass342.11
IUPAC Name4-bromo-5-fluoro-1-N-(3,3,5,5-tetramethylcyclohexyl)benzene-1,2-diamine
SMILESCC1(C)CC(Nc2cc(F)c(Br)cc2N)CC(C)(C)C1
InChIInChI=1S/C16H24BrFN2/c1-15(2)7-10(8-16(3,4)9-15)20-14-6-12(18)11(17)5-13(14)19/h5-6,10,20H,7-9,19H2,1-4H3
InChIKeyIHKOHBZCNGMERB-UHFFFAOYSA-N
XLogP5.19
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.28
LogP ≤ 55.19
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

4-bromo-2-N-(4,4-dimethylcyclohexyl)-5-fluorobenzene-1,2-diamine
CID 116735998
4-bromo-5-fluoro-1-N-(1-methylpiperidin-4-yl)benzene-1,2-diamine
CID 66111099
2,5-difluoro-N-(3,3,5,5-tetramethylcyclohexyl)aniline
CID 112681832
4-bromo-5-fluoro-2-N-(3-methylcyclobutyl)benzene-1,2-diamine
CID 116736273
4-bromo-N-(3,3-dimethylcyclohexyl)-2,5-difluoroaniline
CID 107609541
4-(2-amino-4-bromo-5-fluoroanilino)pyrrolidin-2-one
CID 106183031
4-bromo-5-fluoro-1-N-(1-methylcyclopentyl)benzene-1,2-diamine
CID 66109733
4-bromo-5-fluoro-1-N-(2-methylcyclopentyl)benzene-1,2-diamine
CID 66109766
4-bromo-5-fluoro-1-N-(1-methylcyclohexyl)benzene-1,2-diamine
CID 66110738
1-N-(3,3-dimethylcyclopentyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590811
4-bromo-2-N-(2,2-dimethylcyclopentyl)-5-fluorobenzene-1,2-diamine
CID 116736105
5-bromo-2-methyl-N-(3,3,5,5-tetramethylcyclohexyl)aniline
CID 112681987

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-1-N-(3,3,5,5-tetramethylcyclohexyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-5-fluoro-1-N-(3,3,5,5-tetramethylcyclohexyl)benzene-1,2-diamine (CID 103965326) is 4-bromo-5-fluoro-1-N-(3,3,5,5-tetramethylcyclohexyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-5-fluoro-1-N-(3,3,5,5-tetramethylcyclohexyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-5-fluoro-1-N-(3,3,5,5-tetramethylcyclohexyl)benzene-1,2-diamine is CC1(C)CC(Nc2cc(F)c(Br)cc2N)CC(C)(C)C1.
What is the InChIKey of 4-bromo-5-fluoro-1-N-(3,3,5,5-tetramethylcyclohexyl)benzene-1,2-diamine?
The InChIKey is IHKOHBZCNGMERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrFN2/c1-15(2)7-10(8-16(3,4)9-15)20-14-6-12(18)11(17)5-13(14)19/h5-6,10,20H,7-9,19H2,1-4H3.
What are the key properties of 4-bromo-5-fluoro-1-N-(3,3,5,5-tetramethylcyclohexyl)benzene-1,2-diamine?
4-bromo-5-fluoro-1-N-(3,3,5,5-tetramethylcyclohexyl)benzene-1,2-diamine has a molecular weight of 343.28 g/mol, XLogP of 5.19, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-1-N-(3,3,5,5-tetramethylcyclohexyl)benzene-1,2-diamine is sourced from PubChem (CID 103965326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).