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

C16H16BrFN2 — CID 116735834

IUPAC4-bromo-5-fluoro-2-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzene-1,2-diamine
SMILESNc1cc(F)c(Br)cc1NC1CCc2ccccc2C1
InChIInChI=1S/C16H16BrFN2/c17-13-8-16(15(19)9-14(13)18)20-12-6-5-10-3-1-2-4-11(10)7-12/h1-4,8-9,12,20H,5-7,19H2
InChIKeyXCXQCACYTKYMEI-UHFFFAOYSA-N
MW335.22 g/mol
LogP4.14
Rot. Bonds2

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

4-bromo-5-fluoro-2-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzene-1,2-diamine (PubChem CID 116735834) has the molecular formula C16H16BrFN2 and a molecular weight of 335.22 g/mol. Its IUPAC name is 4-bromo-5-fluoro-2-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-5-fluoro-2-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzene-1,2-diamine
PubChem CID116735834
Molecular FormulaC16H16BrFN2
Molecular Weight335.22 g/mol
Exact Mass334.05
IUPAC Name4-bromo-5-fluoro-2-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzene-1,2-diamine
SMILESNc1cc(F)c(Br)cc1NC1CCc2ccccc2C1
InChIInChI=1S/C16H16BrFN2/c17-13-8-16(15(19)9-14(13)18)20-12-6-5-10-3-1-2-4-11(10)7-12/h1-4,8-9,12,20H,5-7,19H2
InChIKeyXCXQCACYTKYMEI-UHFFFAOYSA-N
XLogP4.14
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 54.14
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-fluoro-5-methoxy-1-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzene-1,2-diamine
CID 63598199
4-chloro-2-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzene-1,2-diamine
CID 115468885
4-bromo-2-N-(4,4-dimethylcyclohexyl)-5-fluorobenzene-1,2-diamine
CID 116735998
4-bromo-5-fluoro-2-N-(3-methylcyclobutyl)benzene-1,2-diamine
CID 116736273
N-(2,6-dibromophenyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 107597579
N-(4-fluoro-2-methylphenyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 43764909
3-bromo-N-(1,2,3,4-tetrahydronaphthalen-2-yl)pyridin-4-amine
CID 104777001
5-methyl-3-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzene-1,3-diamine
CID 112647668
4-bromo-5-fluoro-1-N-(1-methylpiperidin-4-yl)benzene-1,2-diamine
CID 66111099
N-(5-chloro-2-methylphenyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 43755235
4-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-2,1,3-benzoxadiazole-4,7-diamine
CID 62303915
2-amino-5-(1,2,3,4-tetrahydronaphthalen-2-ylamino)benzoic acid
CID 62317637

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-2-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-5-fluoro-2-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzene-1,2-diamine (CID 116735834) is 4-bromo-5-fluoro-2-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-5-fluoro-2-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-5-fluoro-2-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzene-1,2-diamine is Nc1cc(F)c(Br)cc1NC1CCc2ccccc2C1.
What is the InChIKey of 4-bromo-5-fluoro-2-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzene-1,2-diamine?
The InChIKey is XCXQCACYTKYMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN2/c17-13-8-16(15(19)9-14(13)18)20-12-6-5-10-3-1-2-4-11(10)7-12/h1-4,8-9,12,20H,5-7,19H2.
What are the key properties of 4-bromo-5-fluoro-2-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzene-1,2-diamine?
4-bromo-5-fluoro-2-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzene-1,2-diamine has a molecular weight of 335.22 g/mol, XLogP of 4.14, 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-2-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzene-1,2-diamine is sourced from PubChem (CID 116735834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).