N-[1-(2,6-difluorophenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine

C16H21F2NO — CID 64864680

IUPACN-[1-(2,6-difluorophenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC(NC1C2CCOC2C1(C)C)c1c(F)cccc1F
InChIInChI=1S/C16H21F2NO/c1-9(13-11(17)5-4-6-12(13)18)19-14-10-7-8-20-15(10)16(14,2)3/h4-6,9-10,14-15,19H,7-8H2,1-3H3
InChIKeyZRKPCYWHIJWLHL-UHFFFAOYSA-N
MW281.35 g/mol
LogP3.43
Rot. Bonds3

About N-[1-(2,6-difluorophenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine

N-[1-(2,6-difluorophenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 64864680) has the molecular formula C16H21F2NO and a molecular weight of 281.35 g/mol. Its IUPAC name is N-[1-(2,6-difluorophenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound NameN-[1-(2,6-difluorophenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID64864680
Molecular FormulaC16H21F2NO
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC NameN-[1-(2,6-difluorophenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC(NC1C2CCOC2C1(C)C)c1c(F)cccc1F
InChIInChI=1S/C16H21F2NO/c1-9(13-11(17)5-4-6-12(13)18)19-14-10-7-8-20-15(10)16(14,2)3/h4-6,9-10,14-15,19H,7-8H2,1-3H3
InChIKeyZRKPCYWHIJWLHL-UHFFFAOYSA-N
XLogP3.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[1-(2,6-difluorophenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 71907393
CID 71907393
CID 132283112
CID 132283112
CID 164639303
CID 164639303
CID 89618477
CID 89618477
CID 89840081
CID 89840081
CID 104587869
CID 104587869
CID 117744417
CID 117744417
CID 169894650
CID 169894650
CID 122156962
CID 122156962
CID 172418724
CID 172418724
CID 43080785
CID 43080785
CID 43101148
CID 43101148

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,6-difluorophenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of N-[1-(2,6-difluorophenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (CID 64864680) is N-[1-(2,6-difluorophenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for N-[1-(2,6-difluorophenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for N-[1-(2,6-difluorophenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is CC(NC1C2CCOC2C1(C)C)c1c(F)cccc1F.
What is the InChIKey of N-[1-(2,6-difluorophenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is ZRKPCYWHIJWLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO/c1-9(13-11(17)5-4-6-12(13)18)19-14-10-7-8-20-15(10)16(14,2)3/h4-6,9-10,14-15,19H,7-8H2,1-3H3.
What are the key properties of N-[1-(2,6-difluorophenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
N-[1-(2,6-difluorophenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 281.35 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-difluorophenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 64864680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).