(6-amino-3-oxabicyclo[3.1.0]hexan-6-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone

C14H11F6NO2 — CID 87478279

IUPAC(6-amino-3-oxabicyclo[3.1.0]hexan-6-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone
SMILESNC1(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2COCC21
InChIInChI=1S/C14H11F6NO2/c15-13(16,17)7-1-6(2-8(3-7)14(18,19)20)11(22)12(21)9-4-23-5-10(9)12/h1-3,9-10H,4-5,21H2
InChIKeyMDSFBTDGFAHYDD-UHFFFAOYSA-N
MW339.24 g/mol
LogP2.88
Rot. Bonds2

About (6-amino-3-oxabicyclo[3.1.0]hexan-6-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone

(6-amino-3-oxabicyclo[3.1.0]hexan-6-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone (PubChem CID 87478279) has the molecular formula C14H11F6NO2 and a molecular weight of 339.24 g/mol. Its IUPAC name is (6-amino-3-oxabicyclo[3.1.0]hexan-6-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(6-amino-3-oxabicyclo[3.1.0]hexan-6-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone
PubChem CID87478279
Molecular FormulaC14H11F6NO2
Molecular Weight339.24 g/mol
Exact Mass339.07
IUPAC Name(6-amino-3-oxabicyclo[3.1.0]hexan-6-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone
SMILESNC1(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2COCC21
InChIInChI=1S/C14H11F6NO2/c15-13(16,17)7-1-6(2-8(3-7)14(18,19)20)11(22)12(21)9-4-23-5-10(9)12/h1-3,9-10H,4-5,21H2
InChIKeyMDSFBTDGFAHYDD-UHFFFAOYSA-N
XLogP2.88
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]azanium chloride
CID 2736101
[1-[3,5-bis(trifluoromethyl)benzoyl]cyclopropyl]carbamic acid
CID 90237915
3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
(4-aminooxolan-3-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 116587577
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 171939643
(1-aminocyclopropyl)-[4-(trifluoromethyl)phenyl]methanone
CID 116576679
2-[3,5-bis(trifluoromethyl)benzoyl]cyclopentan-1-one
CID 71502066
copper bis(3,5-bis(trifluoromethyl)benzoate)
CID 102509886
sodium 3,5-bis(trifluoromethyl)benzoate
CID 23682278
4-[3,5-bis(trifluoromethyl)benzoyl]morpholine-3-carboxylic acid
CID 119216480
3-tert-butyl-5-(trifluoromethyl)benzamide
CID 176746545
N-(4-azidooxolan-3-yl)-3,5-bis(trifluoromethyl)benzamide
CID 91198965

Frequently Asked Questions

What is the IUPAC name of (6-amino-3-oxabicyclo[3.1.0]hexan-6-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone?
The IUPAC name of (6-amino-3-oxabicyclo[3.1.0]hexan-6-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone (CID 87478279) is (6-amino-3-oxabicyclo[3.1.0]hexan-6-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (6-amino-3-oxabicyclo[3.1.0]hexan-6-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (6-amino-3-oxabicyclo[3.1.0]hexan-6-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone is NC1(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2COCC21.
What is the InChIKey of (6-amino-3-oxabicyclo[3.1.0]hexan-6-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone?
The InChIKey is MDSFBTDGFAHYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F6NO2/c15-13(16,17)7-1-6(2-8(3-7)14(18,19)20)11(22)12(21)9-4-23-5-10(9)12/h1-3,9-10H,4-5,21H2.
What are the key properties of (6-amino-3-oxabicyclo[3.1.0]hexan-6-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone?
(6-amino-3-oxabicyclo[3.1.0]hexan-6-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone has a molecular weight of 339.24 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-3-oxabicyclo[3.1.0]hexan-6-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 87478279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).