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

C15H17ClF3NO — CID 64864653

IUPACN-[2-chloro-6-(trifluoromethyl)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)C(Nc2c(Cl)cccc2C(F)(F)F)C2CCOC21
InChIInChI=1S/C15H17ClF3NO/c1-14(2)12(8-6-7-21-13(8)14)20-11-9(15(17,18)19)4-3-5-10(11)16/h3-5,8,12-13,20H,6-7H2,1-2H3
InChIKeyYTAODWDXBUQMFX-UHFFFAOYSA-N
MW319.75 g/mol
LogP4.58
Rot. Bonds2

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

N-[2-chloro-6-(trifluoromethyl)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 64864653) has the molecular formula C15H17ClF3NO and a molecular weight of 319.75 g/mol. Its IUPAC name is N-[2-chloro-6-(trifluoromethyl)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound NameN-[2-chloro-6-(trifluoromethyl)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID64864653
Molecular FormulaC15H17ClF3NO
Molecular Weight319.75 g/mol
Exact Mass319.10
IUPAC NameN-[2-chloro-6-(trifluoromethyl)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)C(Nc2c(Cl)cccc2C(F)(F)F)C2CCOC21
InChIInChI=1S/C15H17ClF3NO/c1-14(2)12(8-6-7-21-13(8)14)20-11-9(15(17,18)19)4-3-5-10(11)16/h3-5,8,12-13,20H,6-7H2,1-2H3
InChIKeyYTAODWDXBUQMFX-UHFFFAOYSA-N
XLogP4.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-6-(trifluoromethyl)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of N-[2-chloro-6-(trifluoromethyl)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (CID 64864653) is N-[2-chloro-6-(trifluoromethyl)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for N-[2-chloro-6-(trifluoromethyl)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for N-[2-chloro-6-(trifluoromethyl)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is CC1(C)C(Nc2c(Cl)cccc2C(F)(F)F)C2CCOC21.
What is the InChIKey of N-[2-chloro-6-(trifluoromethyl)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is YTAODWDXBUQMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF3NO/c1-14(2)12(8-6-7-21-13(8)14)20-11-9(15(17,18)19)4-3-5-10(11)16/h3-5,8,12-13,20H,6-7H2,1-2H3.
What are the key properties of N-[2-chloro-6-(trifluoromethyl)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
N-[2-chloro-6-(trifluoromethyl)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 319.75 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-6-(trifluoromethyl)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 64864653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).