7,7-dimethyl-N-[4-(trifluoromethoxy)phenyl]-2-oxabicyclo[3.2.0]heptan-6-amine

C15H18F3NO2 — CID 64872042

IUPAC7,7-dimethyl-N-[4-(trifluoromethoxy)phenyl]-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)C(Nc2ccc(OC(F)(F)F)cc2)C2CCOC21
InChIInChI=1S/C15H18F3NO2/c1-14(2)12(11-7-8-20-13(11)14)19-9-3-5-10(6-4-9)21-15(16,17)18/h3-6,11-13,19H,7-8H2,1-2H3
InChIKeyZEJBADFCFUMXDX-UHFFFAOYSA-N
MW301.31 g/mol
LogP3.81
Rot. Bonds3

About 7,7-dimethyl-N-[4-(trifluoromethoxy)phenyl]-2-oxabicyclo[3.2.0]heptan-6-amine

7,7-dimethyl-N-[4-(trifluoromethoxy)phenyl]-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 64872042) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 7,7-dimethyl-N-[4-(trifluoromethoxy)phenyl]-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound Name7,7-dimethyl-N-[4-(trifluoromethoxy)phenyl]-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID64872042
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name7,7-dimethyl-N-[4-(trifluoromethoxy)phenyl]-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)C(Nc2ccc(OC(F)(F)F)cc2)C2CCOC21
InChIInChI=1S/C15H18F3NO2/c1-14(2)12(11-7-8-20-13(11)14)19-9-3-5-10(6-4-9)21-15(16,17)18/h3-6,11-13,19H,7-8H2,1-2H3
InChIKeyZEJBADFCFUMXDX-UHFFFAOYSA-N
XLogP3.81
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

7,7-dimethyl-N-(4-methylphenyl)-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64870061
N-(4-iodophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64865047
4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]benzoic acid
CID 64862917
N-(4-fluoro-3-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64862761
N-(3-chloro-4-fluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64864459
N-(4-methoxy-3-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863144
N-[4-(1H-imidazol-5-yl)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64865255
7,7-dimethyl-N-[2-(trifluoromethylsulfanyl)phenyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64864465
N-(4,4-difluorocyclohexyl)-4-(trifluoromethoxy)aniline
CID 177312690
methyl N-[3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]phenyl]carbamate
CID 64865467
N-(4-propan-2-ylcyclohexyl)-4-(trifluoromethoxy)aniline
CID 63422574
N-[4-(trifluoromethoxy)phenyl]thian-4-amine
CID 43511277

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-N-[4-(trifluoromethoxy)phenyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of 7,7-dimethyl-N-[4-(trifluoromethoxy)phenyl]-2-oxabicyclo[3.2.0]heptan-6-amine (CID 64872042) is 7,7-dimethyl-N-[4-(trifluoromethoxy)phenyl]-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for 7,7-dimethyl-N-[4-(trifluoromethoxy)phenyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for 7,7-dimethyl-N-[4-(trifluoromethoxy)phenyl]-2-oxabicyclo[3.2.0]heptan-6-amine is CC1(C)C(Nc2ccc(OC(F)(F)F)cc2)C2CCOC21.
What is the InChIKey of 7,7-dimethyl-N-[4-(trifluoromethoxy)phenyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is ZEJBADFCFUMXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-14(2)12(11-7-8-20-13(11)14)19-9-3-5-10(6-4-9)21-15(16,17)18/h3-6,11-13,19H,7-8H2,1-2H3.
What are the key properties of 7,7-dimethyl-N-[4-(trifluoromethoxy)phenyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
7,7-dimethyl-N-[4-(trifluoromethoxy)phenyl]-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 301.31 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-N-[4-(trifluoromethoxy)phenyl]-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 64872042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).