3-[3,5-bis(trifluoromethyl)phenyl]-8-phenanthren-9-yl-2,4-dihydro-1,3-benzoxazine

C30H19F6NO — CID 21135243

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-8-phenanthren-9-yl-2,4-dihydro-1,3-benzoxazine
SMILESFC(F)(F)c1cc(N2COc3c(cccc3-c3cc4ccccc4c4ccccc34)C2)cc(C(F)(F)F)c1
InChIInChI=1S/C30H19F6NO/c31-29(32,33)20-13-21(30(34,35)36)15-22(14-20)37-16-19-7-5-11-26(28(19)38-17-37)27-12-18-6-1-2-8-23(18)24-9-3-4-10-25(24)27/h1-15H,16-17H2
InChIKeySJDUFBNOLLPJML-UHFFFAOYSA-N
MW523.48 g/mol
LogP9.05
Rot. Bonds2

About 3-[3,5-bis(trifluoromethyl)phenyl]-8-phenanthren-9-yl-2,4-dihydro-1,3-benzoxazine

3-[3,5-bis(trifluoromethyl)phenyl]-8-phenanthren-9-yl-2,4-dihydro-1,3-benzoxazine (PubChem CID 21135243) has the molecular formula C30H19F6NO and a molecular weight of 523.48 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-8-phenanthren-9-yl-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-8-phenanthren-9-yl-2,4-dihydro-1,3-benzoxazine
PubChem CID21135243
Molecular FormulaC30H19F6NO
Molecular Weight523.48 g/mol
Exact Mass523.14
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-8-phenanthren-9-yl-2,4-dihydro-1,3-benzoxazine
SMILESFC(F)(F)c1cc(N2COc3c(cccc3-c3cc4ccccc4c4ccccc34)C2)cc(C(F)(F)F)c1
InChIInChI=1S/C30H19F6NO/c31-29(32,33)20-13-21(30(34,35)36)15-22(14-20)37-16-19-7-5-11-26(28(19)38-17-37)27-12-18-6-1-2-8-23(18)24-9-3-4-10-25(24)27/h1-15H,16-17H2
InChIKeySJDUFBNOLLPJML-UHFFFAOYSA-N
XLogP9.05
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.48
LogP ≤ 59.05
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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Related Compounds

1-[3-(5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-yl)-propyl]-4-(3-trifluoromethyl-phenyl)-piperazine
CID 10388096
6,6'-Methylenebis(3-phenyl-3,4-dihydro-2H-1,3-benzoxazine)
CID 20582009
2-(4-Methylphenyl)-2,3-dihydro-1H-naphtho(1,2-e)(1,3)oxazine
CID 232676
2-phenyl-2,3-dihydro-1H-naphtho[1,2-e][1,3]oxazine
CID 4109851
3-Phenyl-2,4-dihydrobenzo[h][1,3]benzoxazine
CID 46886727
2H-1,3-Benzoxazine, 6,6'-(1-methylethylidene)bis[3,4-dihydro-3-phenyl-
CID 11037911
2-(4-fluorophenyl)-2,3-dihydro-1H-naphtho[1,2-e][1,3]oxazine
CID 935359
2-(3-Methylphenyl)-1H,2H,3H-naphtho[1,2-E][1,3]oxazine
CID 4109852
N-(3,4-dihydro-2H-benzo[h]chromen-2-ylmethyl)-3,5-bis(trifluoromethyl)aniline
CID 90675822
2-(3-(trifluoromethyl)phenyl)-2,3-dihydro-1H-naphtho[1,2-e][1,3]oxazine
CID 709063
2-(2-Iodo-phenyl)-2,3-dihydro-1H-naphtho[1,2-E][1,3]oxazine
CID 615816
(S)-4'-(3,5-Di-tert-butyl-4-methoxyphenyl)-2,6-bis{3,3'',5,5''-tetrakis(trifluoromethyl)-[1,1':3',1''-terphenyl]-5'-yl}-3,5-dihydrospiro[dinaphtho-[2,1-c:1',2'-e]azepine-4,1'-piperazin]-1'-ium bromide
CID 70680531

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-8-phenanthren-9-yl-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-8-phenanthren-9-yl-2,4-dihydro-1,3-benzoxazine (CID 21135243) is 3-[3,5-bis(trifluoromethyl)phenyl]-8-phenanthren-9-yl-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-8-phenanthren-9-yl-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-8-phenanthren-9-yl-2,4-dihydro-1,3-benzoxazine is FC(F)(F)c1cc(N2COc3c(cccc3-c3cc4ccccc4c4ccccc34)C2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-8-phenanthren-9-yl-2,4-dihydro-1,3-benzoxazine?
The InChIKey is SJDUFBNOLLPJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19F6NO/c31-29(32,33)20-13-21(30(34,35)36)15-22(14-20)37-16-19-7-5-11-26(28(19)38-17-37)27-12-18-6-1-2-8-23(18)24-9-3-4-10-25(24)27/h1-15H,16-17H2.
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-8-phenanthren-9-yl-2,4-dihydro-1,3-benzoxazine?
3-[3,5-bis(trifluoromethyl)phenyl]-8-phenanthren-9-yl-2,4-dihydro-1,3-benzoxazine has a molecular weight of 523.48 g/mol, XLogP of 9.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-8-phenanthren-9-yl-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 21135243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).