7-bromo-1-fluoro-3,6-bis(phenylmethoxy)naphthalen-2-amine

C24H19BrFNO2 — CID 156506584

IUPAC7-bromo-1-fluoro-3,6-bis(phenylmethoxy)naphthalen-2-amine
SMILESNc1c(OCc2ccccc2)cc2cc(OCc3ccccc3)c(Br)cc2c1F
InChIInChI=1S/C24H19BrFNO2/c25-20-13-19-18(11-21(20)28-14-16-7-3-1-4-8-16)12-22(24(27)23(19)26)29-15-17-9-5-2-6-10-17/h1-13H,14-15,27H2
InChIKeyJCXGRSUCFUYVPP-UHFFFAOYSA-N
MW452.32 g/mol
LogP6.48
Rot. Bonds6

About 7-bromo-1-fluoro-3,6-bis(phenylmethoxy)naphthalen-2-amine

7-bromo-1-fluoro-3,6-bis(phenylmethoxy)naphthalen-2-amine (PubChem CID 156506584) has the molecular formula C24H19BrFNO2 and a molecular weight of 452.32 g/mol. Its IUPAC name is 7-bromo-1-fluoro-3,6-bis(phenylmethoxy)naphthalen-2-amine.

Molecular Properties

Compound Name7-bromo-1-fluoro-3,6-bis(phenylmethoxy)naphthalen-2-amine
PubChem CID156506584
Molecular FormulaC24H19BrFNO2
Molecular Weight452.32 g/mol
Exact Mass451.06
IUPAC Name7-bromo-1-fluoro-3,6-bis(phenylmethoxy)naphthalen-2-amine
SMILESNc1c(OCc2ccccc2)cc2cc(OCc3ccccc3)c(Br)cc2c1F
InChIInChI=1S/C24H19BrFNO2/c25-20-13-19-18(11-21(20)28-14-16-7-3-1-4-8-16)12-22(24(27)23(19)26)29-15-17-9-5-2-6-10-17/h1-13H,14-15,27H2
InChIKeyJCXGRSUCFUYVPP-UHFFFAOYSA-N
XLogP6.48
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.32
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-fluoro-3,6-bis(phenylmethoxy)naphthalen-2-amine?
The IUPAC name of 7-bromo-1-fluoro-3,6-bis(phenylmethoxy)naphthalen-2-amine (CID 156506584) is 7-bromo-1-fluoro-3,6-bis(phenylmethoxy)naphthalen-2-amine.
What is the SMILES notation for 7-bromo-1-fluoro-3,6-bis(phenylmethoxy)naphthalen-2-amine?
The canonical SMILES for 7-bromo-1-fluoro-3,6-bis(phenylmethoxy)naphthalen-2-amine is Nc1c(OCc2ccccc2)cc2cc(OCc3ccccc3)c(Br)cc2c1F.
What is the InChIKey of 7-bromo-1-fluoro-3,6-bis(phenylmethoxy)naphthalen-2-amine?
The InChIKey is JCXGRSUCFUYVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrFNO2/c25-20-13-19-18(11-21(20)28-14-16-7-3-1-4-8-16)12-22(24(27)23(19)26)29-15-17-9-5-2-6-10-17/h1-13H,14-15,27H2.
What are the key properties of 7-bromo-1-fluoro-3,6-bis(phenylmethoxy)naphthalen-2-amine?
7-bromo-1-fluoro-3,6-bis(phenylmethoxy)naphthalen-2-amine has a molecular weight of 452.32 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-fluoro-3,6-bis(phenylmethoxy)naphthalen-2-amine is sourced from PubChem (CID 156506584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).