7,7-dimethyl-N-(3,4,5-trifluorophenyl)-2-oxabicyclo[3.2.0]heptan-6-amine

C14H16F3NO — CID 64862760

IUPAC7,7-dimethyl-N-(3,4,5-trifluorophenyl)-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)C(Nc2cc(F)c(F)c(F)c2)C2CCOC21
InChIInChI=1S/C14H16F3NO/c1-14(2)12(8-3-4-19-13(8)14)18-7-5-9(15)11(17)10(16)6-7/h5-6,8,12-13,18H,3-4H2,1-2H3
InChIKeyMZHWGTOIKUSBGK-UHFFFAOYSA-N
MW271.28 g/mol
LogP3.33
Rot. Bonds2

About 7,7-dimethyl-N-(3,4,5-trifluorophenyl)-2-oxabicyclo[3.2.0]heptan-6-amine

7,7-dimethyl-N-(3,4,5-trifluorophenyl)-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 64862760) has the molecular formula C14H16F3NO and a molecular weight of 271.28 g/mol. Its IUPAC name is 7,7-dimethyl-N-(3,4,5-trifluorophenyl)-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound Name7,7-dimethyl-N-(3,4,5-trifluorophenyl)-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID64862760
Molecular FormulaC14H16F3NO
Molecular Weight271.28 g/mol
Exact Mass271.12
IUPAC Name7,7-dimethyl-N-(3,4,5-trifluorophenyl)-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)C(Nc2cc(F)c(F)c(F)c2)C2CCOC21
InChIInChI=1S/C14H16F3NO/c1-14(2)12(8-3-4-19-13(8)14)18-7-5-9(15)11(17)10(16)6-7/h5-6,8,12-13,18H,3-4H2,1-2H3
InChIKeyMZHWGTOIKUSBGK-UHFFFAOYSA-N
XLogP3.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-N-(3,4,5-trifluorophenyl)-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of 7,7-dimethyl-N-(3,4,5-trifluorophenyl)-2-oxabicyclo[3.2.0]heptan-6-amine (CID 64862760) is 7,7-dimethyl-N-(3,4,5-trifluorophenyl)-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for 7,7-dimethyl-N-(3,4,5-trifluorophenyl)-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for 7,7-dimethyl-N-(3,4,5-trifluorophenyl)-2-oxabicyclo[3.2.0]heptan-6-amine is CC1(C)C(Nc2cc(F)c(F)c(F)c2)C2CCOC21.
What is the InChIKey of 7,7-dimethyl-N-(3,4,5-trifluorophenyl)-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is MZHWGTOIKUSBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO/c1-14(2)12(8-3-4-19-13(8)14)18-7-5-9(15)11(17)10(16)6-7/h5-6,8,12-13,18H,3-4H2,1-2H3.
What are the key properties of 7,7-dimethyl-N-(3,4,5-trifluorophenyl)-2-oxabicyclo[3.2.0]heptan-6-amine?
7,7-dimethyl-N-(3,4,5-trifluorophenyl)-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 271.28 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-N-(3,4,5-trifluorophenyl)-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 64862760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).