7-[(4-fluoro-N-methylanilino)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine

C17H25FN2O — CID 114947793

IUPAC7-[(4-fluoro-N-methylanilino)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCN(CC1(N)C2CCCOC2C1(C)C)c1ccc(F)cc1
InChIInChI=1S/C17H25FN2O/c1-16(2)15-14(5-4-10-21-15)17(16,19)11-20(3)13-8-6-12(18)7-9-13/h6-9,14-15H,4-5,10-11,19H2,1-3H3
InChIKeyBQHKXSZPXYEBLS-UHFFFAOYSA-N
MW292.40 g/mol
LogP2.79
Rot. Bonds3

About 7-[(4-fluoro-N-methylanilino)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine

7-[(4-fluoro-N-methylanilino)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine (PubChem CID 114947793) has the molecular formula C17H25FN2O and a molecular weight of 292.40 g/mol. Its IUPAC name is 7-[(4-fluoro-N-methylanilino)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound Name7-[(4-fluoro-N-methylanilino)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
PubChem CID114947793
Molecular FormulaC17H25FN2O
Molecular Weight292.40 g/mol
Exact Mass292.20
IUPAC Name7-[(4-fluoro-N-methylanilino)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCN(CC1(N)C2CCCOC2C1(C)C)c1ccc(F)cc1
InChIInChI=1S/C17H25FN2O/c1-16(2)15-14(5-4-10-21-15)17(16,19)11-20(3)13-8-6-12(18)7-9-13/h6-9,14-15H,4-5,10-11,19H2,1-3H3
InChIKeyBQHKXSZPXYEBLS-UHFFFAOYSA-N
XLogP2.79
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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 7-[(4-fluoro-N-methylanilino)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The IUPAC name of 7-[(4-fluoro-N-methylanilino)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine (CID 114947793) is 7-[(4-fluoro-N-methylanilino)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for 7-[(4-fluoro-N-methylanilino)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The canonical SMILES for 7-[(4-fluoro-N-methylanilino)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine is CN(CC1(N)C2CCCOC2C1(C)C)c1ccc(F)cc1.
What is the InChIKey of 7-[(4-fluoro-N-methylanilino)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The InChIKey is BQHKXSZPXYEBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O/c1-16(2)15-14(5-4-10-21-15)17(16,19)11-20(3)13-8-6-12(18)7-9-13/h6-9,14-15H,4-5,10-11,19H2,1-3H3.
What are the key properties of 7-[(4-fluoro-N-methylanilino)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
7-[(4-fluoro-N-methylanilino)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine has a molecular weight of 292.40 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluoro-N-methylanilino)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 114947793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).