4-(1,8-difluoro-7-methoxyphenanthren-2-yl)oxybenzene-1,3-diamine

C21H16F2N2O2 — CID 90128846

IUPAC4-(1,8-difluoro-7-methoxyphenanthren-2-yl)oxybenzene-1,3-diamine
SMILESCOc1ccc2c(ccc3c(F)c(Oc4ccc(N)cc4N)ccc32)c1F
InChIInChI=1S/C21H16F2N2O2/c1-26-18-8-5-12-13-6-9-19(27-17-7-2-11(24)10-16(17)25)21(23)15(13)4-3-14(12)20(18)22/h2-10H,24-25H2,1H3
InChIKeyGFXBAKXSYPJLSC-UHFFFAOYSA-N
MW366.37 g/mol
LogP5.24
Rot. Bonds3

About 4-(1,8-difluoro-7-methoxyphenanthren-2-yl)oxybenzene-1,3-diamine

4-(1,8-difluoro-7-methoxyphenanthren-2-yl)oxybenzene-1,3-diamine (PubChem CID 90128846) has the molecular formula C21H16F2N2O2 and a molecular weight of 366.37 g/mol. Its IUPAC name is 4-(1,8-difluoro-7-methoxyphenanthren-2-yl)oxybenzene-1,3-diamine.

Molecular Properties

Compound Name4-(1,8-difluoro-7-methoxyphenanthren-2-yl)oxybenzene-1,3-diamine
PubChem CID90128846
Molecular FormulaC21H16F2N2O2
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name4-(1,8-difluoro-7-methoxyphenanthren-2-yl)oxybenzene-1,3-diamine
SMILESCOc1ccc2c(ccc3c(F)c(Oc4ccc(N)cc4N)ccc32)c1F
InChIInChI=1S/C21H16F2N2O2/c1-26-18-8-5-12-13-6-9-19(27-17-7-2-11(24)10-16(17)25)21(23)15(13)4-3-14(12)20(18)22/h2-10H,24-25H2,1H3
InChIKeyGFXBAKXSYPJLSC-UHFFFAOYSA-N
XLogP5.24
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.37
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,8-difluoro-7-methoxyphenanthren-2-yl)oxybenzene-1,3-diamine?
The IUPAC name of 4-(1,8-difluoro-7-methoxyphenanthren-2-yl)oxybenzene-1,3-diamine (CID 90128846) is 4-(1,8-difluoro-7-methoxyphenanthren-2-yl)oxybenzene-1,3-diamine.
What is the SMILES notation for 4-(1,8-difluoro-7-methoxyphenanthren-2-yl)oxybenzene-1,3-diamine?
The canonical SMILES for 4-(1,8-difluoro-7-methoxyphenanthren-2-yl)oxybenzene-1,3-diamine is COc1ccc2c(ccc3c(F)c(Oc4ccc(N)cc4N)ccc32)c1F.
What is the InChIKey of 4-(1,8-difluoro-7-methoxyphenanthren-2-yl)oxybenzene-1,3-diamine?
The InChIKey is GFXBAKXSYPJLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O2/c1-26-18-8-5-12-13-6-9-19(27-17-7-2-11(24)10-16(17)25)21(23)15(13)4-3-14(12)20(18)22/h2-10H,24-25H2,1H3.
What are the key properties of 4-(1,8-difluoro-7-methoxyphenanthren-2-yl)oxybenzene-1,3-diamine?
4-(1,8-difluoro-7-methoxyphenanthren-2-yl)oxybenzene-1,3-diamine has a molecular weight of 366.37 g/mol, XLogP of 5.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,8-difluoro-7-methoxyphenanthren-2-yl)oxybenzene-1,3-diamine is sourced from PubChem (CID 90128846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).