2,2-bis[4-(fluoromethyl)phenyl]phenanthro[9,10-b][1,4]oxazine

C30H21F2NO — CID 87662653

IUPAC2,2-bis[4-(fluoromethyl)phenyl]phenanthro[9,10-b][1,4]oxazine
SMILESFCc1ccc(C2(c3ccc(CF)cc3)C=Nc3c(c4ccccc4c4ccccc34)O2)cc1
InChIInChI=1S/C30H21F2NO/c31-17-20-9-13-22(14-10-20)30(23-15-11-21(18-32)12-16-23)19-33-28-26-7-3-1-5-24(26)25-6-2-4-8-27(25)29(28)34-30/h1-16,19H,17-18H2
InChIKeyARUYMEKUPLWOCW-UHFFFAOYSA-N
MW449.50 g/mol
LogP7.97
Rot. Bonds4

About 2,2-bis[4-(fluoromethyl)phenyl]phenanthro[9,10-b][1,4]oxazine

2,2-bis[4-(fluoromethyl)phenyl]phenanthro[9,10-b][1,4]oxazine (PubChem CID 87662653) has the molecular formula C30H21F2NO and a molecular weight of 449.50 g/mol. Its IUPAC name is 2,2-bis[4-(fluoromethyl)phenyl]phenanthro[9,10-b][1,4]oxazine.

Molecular Properties

Compound Name2,2-bis[4-(fluoromethyl)phenyl]phenanthro[9,10-b][1,4]oxazine
PubChem CID87662653
Molecular FormulaC30H21F2NO
Molecular Weight449.50 g/mol
Exact Mass449.16
IUPAC Name2,2-bis[4-(fluoromethyl)phenyl]phenanthro[9,10-b][1,4]oxazine
SMILESFCc1ccc(C2(c3ccc(CF)cc3)C=Nc3c(c4ccccc4c4ccccc34)O2)cc1
InChIInChI=1S/C30H21F2NO/c31-17-20-9-13-22(14-10-20)30(23-15-11-21(18-32)12-16-23)19-33-28-26-7-3-1-5-24(26)25-6-2-4-8-27(25)29(28)34-30/h1-16,19H,17-18H2
InChIKeyARUYMEKUPLWOCW-UHFFFAOYSA-N
XLogP7.97
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis[4-(fluoromethyl)phenyl]phenanthro[9,10-b][1,4]oxazine?
The IUPAC name of 2,2-bis[4-(fluoromethyl)phenyl]phenanthro[9,10-b][1,4]oxazine (CID 87662653) is 2,2-bis[4-(fluoromethyl)phenyl]phenanthro[9,10-b][1,4]oxazine.
What is the SMILES notation for 2,2-bis[4-(fluoromethyl)phenyl]phenanthro[9,10-b][1,4]oxazine?
The canonical SMILES for 2,2-bis[4-(fluoromethyl)phenyl]phenanthro[9,10-b][1,4]oxazine is FCc1ccc(C2(c3ccc(CF)cc3)C=Nc3c(c4ccccc4c4ccccc34)O2)cc1.
What is the InChIKey of 2,2-bis[4-(fluoromethyl)phenyl]phenanthro[9,10-b][1,4]oxazine?
The InChIKey is ARUYMEKUPLWOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F2NO/c31-17-20-9-13-22(14-10-20)30(23-15-11-21(18-32)12-16-23)19-33-28-26-7-3-1-5-24(26)25-6-2-4-8-27(25)29(28)34-30/h1-16,19H,17-18H2.
What are the key properties of 2,2-bis[4-(fluoromethyl)phenyl]phenanthro[9,10-b][1,4]oxazine?
2,2-bis[4-(fluoromethyl)phenyl]phenanthro[9,10-b][1,4]oxazine has a molecular weight of 449.50 g/mol, XLogP of 7.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[4-(fluoromethyl)phenyl]phenanthro[9,10-b][1,4]oxazine is sourced from PubChem (CID 87662653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).