4-bromo-2-N-(4,4-dimethylcyclohexyl)-5-fluorobenzene-1,2-diamine

C14H20BrFN2 — CID 116735998

IUPAC4-bromo-2-N-(4,4-dimethylcyclohexyl)-5-fluorobenzene-1,2-diamine
SMILESCC1(C)CCC(Nc2cc(Br)c(F)cc2N)CC1
InChIInChI=1S/C14H20BrFN2/c1-14(2)5-3-9(4-6-14)18-13-7-10(15)11(16)8-12(13)17/h7-9,18H,3-6,17H2,1-2H3
InChIKeyFIHSWHUTBIOHPC-UHFFFAOYSA-N
MW315.23 g/mol
LogP4.55
Rot. Bonds2

About 4-bromo-2-N-(4,4-dimethylcyclohexyl)-5-fluorobenzene-1,2-diamine

4-bromo-2-N-(4,4-dimethylcyclohexyl)-5-fluorobenzene-1,2-diamine (PubChem CID 116735998) has the molecular formula C14H20BrFN2 and a molecular weight of 315.23 g/mol. Its IUPAC name is 4-bromo-2-N-(4,4-dimethylcyclohexyl)-5-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-(4,4-dimethylcyclohexyl)-5-fluorobenzene-1,2-diamine
PubChem CID116735998
Molecular FormulaC14H20BrFN2
Molecular Weight315.23 g/mol
Exact Mass314.08
IUPAC Name4-bromo-2-N-(4,4-dimethylcyclohexyl)-5-fluorobenzene-1,2-diamine
SMILESCC1(C)CCC(Nc2cc(Br)c(F)cc2N)CC1
InChIInChI=1S/C14H20BrFN2/c1-14(2)5-3-9(4-6-14)18-13-7-10(15)11(16)8-12(13)17/h7-9,18H,3-6,17H2,1-2H3
InChIKeyFIHSWHUTBIOHPC-UHFFFAOYSA-N
XLogP4.55
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 54.55
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-(2,2-dimethylcyclopentyl)-5-fluorobenzene-1,2-diamine
CID 116736105
4-bromo-5-fluoro-2-N-(3-methylcyclobutyl)benzene-1,2-diamine
CID 116736273
4-bromo-5-fluoro-1-N-(3,3,5,5-tetramethylcyclohexyl)benzene-1,2-diamine
CID 103965326
1-N-(3,3-dimethylcyclopentyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590811
4-bromo-2-N-(4,4-dimethylcyclohexyl)benzene-1,2-diamine
CID 65342799
4-bromo-2-(4,4-dimethylcyclohexyl)oxy-5-fluoroaniline
CID 114340413
4-bromo-5-fluoro-2-N-(1-propylpiperidin-4-yl)benzene-1,2-diamine
CID 116735684
1-N-(4,4-dimethylcyclohexyl)-3,5-difluorobenzene-1,2-diamine
CID 115507045
4-bromo-5-fluoro-1-N-(1-methylpiperidin-4-yl)benzene-1,2-diamine
CID 66111099
4-bromo-5-fluoro-2-N-(2-methylcyclopentyl)benzene-1,2-diamine
CID 116735934
5-bromo-N-(3,3-dimethylcyclopentyl)-4-fluoro-2-nitroaniline
CID 114547961
4-bromo-5-fluoro-2-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzene-1,2-diamine
CID 116735834

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-(4,4-dimethylcyclohexyl)-5-fluorobenzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-(4,4-dimethylcyclohexyl)-5-fluorobenzene-1,2-diamine (CID 116735998) is 4-bromo-2-N-(4,4-dimethylcyclohexyl)-5-fluorobenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-(4,4-dimethylcyclohexyl)-5-fluorobenzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-(4,4-dimethylcyclohexyl)-5-fluorobenzene-1,2-diamine is CC1(C)CCC(Nc2cc(Br)c(F)cc2N)CC1.
What is the InChIKey of 4-bromo-2-N-(4,4-dimethylcyclohexyl)-5-fluorobenzene-1,2-diamine?
The InChIKey is FIHSWHUTBIOHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2/c1-14(2)5-3-9(4-6-14)18-13-7-10(15)11(16)8-12(13)17/h7-9,18H,3-6,17H2,1-2H3.
What are the key properties of 4-bromo-2-N-(4,4-dimethylcyclohexyl)-5-fluorobenzene-1,2-diamine?
4-bromo-2-N-(4,4-dimethylcyclohexyl)-5-fluorobenzene-1,2-diamine has a molecular weight of 315.23 g/mol, XLogP of 4.55, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-(4,4-dimethylcyclohexyl)-5-fluorobenzene-1,2-diamine is sourced from PubChem (CID 116735998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).