4-bromo-5-fluoro-2-N-[(4-methylcyclohexyl)methyl]benzene-1,2-diamine

C14H20BrFN2 — CID 116735930

IUPAC4-bromo-5-fluoro-2-N-[(4-methylcyclohexyl)methyl]benzene-1,2-diamine
SMILESCC1CCC(CNc2cc(Br)c(F)cc2N)CC1
InChIInChI=1S/C14H20BrFN2/c1-9-2-4-10(5-3-9)8-18-14-6-11(15)12(16)7-13(14)17/h6-7,9-10,18H,2-5,8,17H2,1H3
InChIKeyWMBQIUZCIWQJEE-UHFFFAOYSA-N
MW315.23 g/mol
LogP4.41
Rot. Bonds3

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

4-bromo-5-fluoro-2-N-[(4-methylcyclohexyl)methyl]benzene-1,2-diamine (PubChem CID 116735930) has the molecular formula C14H20BrFN2 and a molecular weight of 315.23 g/mol. Its IUPAC name is 4-bromo-5-fluoro-2-N-[(4-methylcyclohexyl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-5-fluoro-2-N-[(4-methylcyclohexyl)methyl]benzene-1,2-diamine
PubChem CID116735930
Molecular FormulaC14H20BrFN2
Molecular Weight315.23 g/mol
Exact Mass314.08
IUPAC Name4-bromo-5-fluoro-2-N-[(4-methylcyclohexyl)methyl]benzene-1,2-diamine
SMILESCC1CCC(CNc2cc(Br)c(F)cc2N)CC1
InChIInChI=1S/C14H20BrFN2/c1-9-2-4-10(5-3-9)8-18-14-6-11(15)12(16)7-13(14)17/h6-7,9-10,18H,2-5,8,17H2,1H3
InChIKeyWMBQIUZCIWQJEE-UHFFFAOYSA-N
XLogP4.41
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 54.41
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-5-fluoro-2-N-[(3-methylcyclopentyl)methyl]benzene-1,2-diamine
CID 107411269
1-[(2-amino-5-bromo-4-fluoroanilino)methyl]-4-methylcyclohexan-1-ol
CID 116736031
4-bromo-5-fluoro-N-[(4-methylcyclohexyl)methyl]-2-nitroaniline
CID 66110279
5-bromo-N-(cyclobutylmethyl)-4-fluoro-2-methylaniline
CID 107591726
4-[(2-amino-4-fluoro-5-methylanilino)methyl]cyclohexan-1-ol
CID 106120184
4-bromo-5-fluoro-2-N-(thian-2-ylmethyl)benzene-1,2-diamine
CID 116736139
2,5-difluoro-4-methyl-N-[(4-methylcyclohexyl)methyl]aniline
CID 103584772
4-bromo-5-fluoro-2-N-(3-methylcyclobutyl)benzene-1,2-diamine
CID 116736273
4-[(2-amino-4-fluoro-5-methoxyanilino)methyl]cyclohexan-1-ol
CID 106120140
4-bromo-N-(cyclopentylmethyl)-2,5-difluoroaniline
CID 107609807
2-N-(cyclopentylmethyl)-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 55215889
4-bromo-5-fluoro-2-N-(2-methylcyclopentyl)benzene-1,2-diamine
CID 116735934

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-2-N-[(4-methylcyclohexyl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-5-fluoro-2-N-[(4-methylcyclohexyl)methyl]benzene-1,2-diamine (CID 116735930) is 4-bromo-5-fluoro-2-N-[(4-methylcyclohexyl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-5-fluoro-2-N-[(4-methylcyclohexyl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-5-fluoro-2-N-[(4-methylcyclohexyl)methyl]benzene-1,2-diamine is CC1CCC(CNc2cc(Br)c(F)cc2N)CC1.
What is the InChIKey of 4-bromo-5-fluoro-2-N-[(4-methylcyclohexyl)methyl]benzene-1,2-diamine?
The InChIKey is WMBQIUZCIWQJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2/c1-9-2-4-10(5-3-9)8-18-14-6-11(15)12(16)7-13(14)17/h6-7,9-10,18H,2-5,8,17H2,1H3.
What are the key properties of 4-bromo-5-fluoro-2-N-[(4-methylcyclohexyl)methyl]benzene-1,2-diamine?
4-bromo-5-fluoro-2-N-[(4-methylcyclohexyl)methyl]benzene-1,2-diamine has a molecular weight of 315.23 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-2-N-[(4-methylcyclohexyl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 116735930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).