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

C14H17F2NO — CID 64863141

IUPACN-(2,3-difluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)C(Nc2cccc(F)c2F)C2CCOC21
InChIInChI=1S/C14H17F2NO/c1-14(2)12(8-6-7-18-13(8)14)17-10-5-3-4-9(15)11(10)16/h3-5,8,12-13,17H,6-7H2,1-2H3
InChIKeyAQRBHSVICFUOQG-UHFFFAOYSA-N
MW253.29 g/mol
LogP3.19
Rot. Bonds2

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

N-(2,3-difluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 64863141) has the molecular formula C14H17F2NO and a molecular weight of 253.29 g/mol. Its IUPAC name is N-(2,3-difluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound NameN-(2,3-difluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID64863141
Molecular FormulaC14H17F2NO
Molecular Weight253.29 g/mol
Exact Mass253.13
IUPAC NameN-(2,3-difluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)C(Nc2cccc(F)c2F)C2CCOC21
InChIInChI=1S/C14H17F2NO/c1-14(2)12(8-6-7-18-13(8)14)17-10-5-3-4-9(15)11(10)16/h3-5,8,12-13,17H,6-7H2,1-2H3
InChIKeyAQRBHSVICFUOQG-UHFFFAOYSA-N
XLogP3.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-difluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of N-(2,3-difluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (CID 64863141) is N-(2,3-difluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for N-(2,3-difluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for N-(2,3-difluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is CC1(C)C(Nc2cccc(F)c2F)C2CCOC21.
What is the InChIKey of N-(2,3-difluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is AQRBHSVICFUOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO/c1-14(2)12(8-6-7-18-13(8)14)17-10-5-3-4-9(15)11(10)16/h3-5,8,12-13,17H,6-7H2,1-2H3.
What are the key properties of N-(2,3-difluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
N-(2,3-difluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 253.29 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-difluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 64863141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).