8-[3,5-bis(trifluoromethyl)phenyl]-4-(3,3,3-trifluoropropyl)-2,3-dihydro-1,4-benzoxazine;methane;1,1,2,2-tetrafluoroethoxybenzene

C28H24F13NO2 — CID 143581571

IUPAC8-[3,5-bis(trifluoromethyl)phenyl]-4-(3,3,3-trifluoropropyl)-2,3-dihydro-1,4-benzoxazine;methane;1,1,2,2-tetrafluoroethoxybenzene
SMILESC.FC(F)(F)CCN1CCOc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cccc21.FC(F)C(F)(F)Oc1ccccc1
InChIInChI=1S/C19H14F9NO.C8H6F4O.CH4/c20-17(21,22)4-5-29-6-7-30-16-14(2-1-3-15(16)29)11-8-12(18(23,24)25)10-13(9-11)19(26,27)28;9-7(10)8(11,12)13-6-4-2-1-3-5-6;/h1-3,8-10H,4-7H2;1-5,7H;1H4
InChIKeyNNXPOMYWJPSRGC-UHFFFAOYSA-N
MW653.48 g/mol
LogP10.10
Rot. Bonds6

About 8-[3,5-bis(trifluoromethyl)phenyl]-4-(3,3,3-trifluoropropyl)-2,3-dihydro-1,4-benzoxazine;methane;1,1,2,2-tetrafluoroethoxybenzene

8-[3,5-bis(trifluoromethyl)phenyl]-4-(3,3,3-trifluoropropyl)-2,3-dihydro-1,4-benzoxazine;methane;1,1,2,2-tetrafluoroethoxybenzene (PubChem CID 143581571) has the molecular formula C28H24F13NO2 and a molecular weight of 653.48 g/mol. Its IUPAC name is 8-[3,5-bis(trifluoromethyl)phenyl]-4-(3,3,3-trifluoropropyl)-2,3-dihydro-1,4-benzoxazine;methane;1,1,2,2-tetrafluoroethoxybenzene.

Molecular Properties

Compound Name8-[3,5-bis(trifluoromethyl)phenyl]-4-(3,3,3-trifluoropropyl)-2,3-dihydro-1,4-benzoxazine;methane;1,1,2,2-tetrafluoroethoxybenzene
PubChem CID143581571
Molecular FormulaC28H24F13NO2
Molecular Weight653.48 g/mol
Exact Mass653.16
IUPAC Name8-[3,5-bis(trifluoromethyl)phenyl]-4-(3,3,3-trifluoropropyl)-2,3-dihydro-1,4-benzoxazine;methane;1,1,2,2-tetrafluoroethoxybenzene
SMILESC.FC(F)(F)CCN1CCOc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cccc21.FC(F)C(F)(F)Oc1ccccc1
InChIInChI=1S/C19H14F9NO.C8H6F4O.CH4/c20-17(21,22)4-5-29-6-7-30-16-14(2-1-3-15(16)29)11-8-12(18(23,24)25)10-13(9-11)19(26,27)28;9-7(10)8(11,12)13-6-4-2-1-3-5-6;/h1-3,8-10H,4-7H2;1-5,7H;1H4
InChIKeyNNXPOMYWJPSRGC-UHFFFAOYSA-N
XLogP10.10
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.48
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[3,5-bis(trifluoromethyl)phenyl]-4-(3,3,3-trifluoropropyl)-2,3-dihydro-1,4-benzoxazine;methane;1,1,2,2-tetrafluoroethoxybenzene?
The IUPAC name of 8-[3,5-bis(trifluoromethyl)phenyl]-4-(3,3,3-trifluoropropyl)-2,3-dihydro-1,4-benzoxazine;methane;1,1,2,2-tetrafluoroethoxybenzene (CID 143581571) is 8-[3,5-bis(trifluoromethyl)phenyl]-4-(3,3,3-trifluoropropyl)-2,3-dihydro-1,4-benzoxazine;methane;1,1,2,2-tetrafluoroethoxybenzene.
What is the SMILES notation for 8-[3,5-bis(trifluoromethyl)phenyl]-4-(3,3,3-trifluoropropyl)-2,3-dihydro-1,4-benzoxazine;methane;1,1,2,2-tetrafluoroethoxybenzene?
The canonical SMILES for 8-[3,5-bis(trifluoromethyl)phenyl]-4-(3,3,3-trifluoropropyl)-2,3-dihydro-1,4-benzoxazine;methane;1,1,2,2-tetrafluoroethoxybenzene is C.FC(F)(F)CCN1CCOc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cccc21.FC(F)C(F)(F)Oc1ccccc1.
What is the InChIKey of 8-[3,5-bis(trifluoromethyl)phenyl]-4-(3,3,3-trifluoropropyl)-2,3-dihydro-1,4-benzoxazine;methane;1,1,2,2-tetrafluoroethoxybenzene?
The InChIKey is NNXPOMYWJPSRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F9NO.C8H6F4O.CH4/c20-17(21,22)4-5-29-6-7-30-16-14(2-1-3-15(16)29)11-8-12(18(23,24)25)10-13(9-11)19(26,27)28;9-7(10)8(11,12)13-6-4-2-1-3-5-6;/h1-3,8-10H,4-7H2;1-5,7H;1H4.
What are the key properties of 8-[3,5-bis(trifluoromethyl)phenyl]-4-(3,3,3-trifluoropropyl)-2,3-dihydro-1,4-benzoxazine;methane;1,1,2,2-tetrafluoroethoxybenzene?
8-[3,5-bis(trifluoromethyl)phenyl]-4-(3,3,3-trifluoropropyl)-2,3-dihydro-1,4-benzoxazine;methane;1,1,2,2-tetrafluoroethoxybenzene has a molecular weight of 653.48 g/mol, XLogP of 10.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3,5-bis(trifluoromethyl)phenyl]-4-(3,3,3-trifluoropropyl)-2,3-dihydro-1,4-benzoxazine;methane;1,1,2,2-tetrafluoroethoxybenzene is sourced from PubChem (CID 143581571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).