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

C17H25FN2O — CID 114947768

IUPAC6-[(N-ethyl-3-fluoroanilino)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCCN(CC1(N)C2CCOC2C1(C)C)c1cccc(F)c1
InChIInChI=1S/C17H25FN2O/c1-4-20(13-7-5-6-12(18)10-13)11-17(19)14-8-9-21-15(14)16(17,2)3/h5-7,10,14-15H,4,8-9,11,19H2,1-3H3
InChIKeyBJCXAASSJLRFES-UHFFFAOYSA-N
MW292.40 g/mol
LogP2.79
Rot. Bonds4

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

6-[(N-ethyl-3-fluoroanilino)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 114947768) has the molecular formula C17H25FN2O and a molecular weight of 292.40 g/mol. Its IUPAC name is 6-[(N-ethyl-3-fluoroanilino)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound Name6-[(N-ethyl-3-fluoroanilino)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID114947768
Molecular FormulaC17H25FN2O
Molecular Weight292.40 g/mol
Exact Mass292.20
IUPAC Name6-[(N-ethyl-3-fluoroanilino)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCCN(CC1(N)C2CCOC2C1(C)C)c1cccc(F)c1
InChIInChI=1S/C17H25FN2O/c1-4-20(13-7-5-6-12(18)10-13)11-17(19)14-8-9-21-15(14)16(17,2)3/h5-7,10,14-15H,4,8-9,11,19H2,1-3H3
InChIKeyBJCXAASSJLRFES-UHFFFAOYSA-N
XLogP2.79
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(N-ethyl-3-fluoroanilino)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of 6-[(N-ethyl-3-fluoroanilino)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (CID 114947768) is 6-[(N-ethyl-3-fluoroanilino)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for 6-[(N-ethyl-3-fluoroanilino)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for 6-[(N-ethyl-3-fluoroanilino)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is CCN(CC1(N)C2CCOC2C1(C)C)c1cccc(F)c1.
What is the InChIKey of 6-[(N-ethyl-3-fluoroanilino)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is BJCXAASSJLRFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O/c1-4-20(13-7-5-6-12(18)10-13)11-17(19)14-8-9-21-15(14)16(17,2)3/h5-7,10,14-15H,4,8-9,11,19H2,1-3H3.
What are the key properties of 6-[(N-ethyl-3-fluoroanilino)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
6-[(N-ethyl-3-fluoroanilino)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 292.40 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(N-ethyl-3-fluoroanilino)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 114947768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).