3-(difluoromethoxy)-N-ethyl-6,7-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

C16H23F2NO — CID 79726201

IUPAC3-(difluoromethoxy)-N-ethyl-6,7-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCCNC1c2cc(OC(F)F)ccc2CCC(C)C1C
InChIInChI=1S/C16H23F2NO/c1-4-19-15-11(3)10(2)5-6-12-7-8-13(9-14(12)15)20-16(17)18/h7-11,15-16,19H,4-6H2,1-3H3
InChIKeyOJZUHTPZLWCNCE-UHFFFAOYSA-N
MW283.36 g/mol
LogP4.16
Rot. Bonds4

About 3-(difluoromethoxy)-N-ethyl-6,7-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

3-(difluoromethoxy)-N-ethyl-6,7-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (PubChem CID 79726201) has the molecular formula C16H23F2NO and a molecular weight of 283.36 g/mol. Its IUPAC name is 3-(difluoromethoxy)-N-ethyl-6,7-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.

Molecular Properties

Compound Name3-(difluoromethoxy)-N-ethyl-6,7-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
PubChem CID79726201
Molecular FormulaC16H23F2NO
Molecular Weight283.36 g/mol
Exact Mass283.17
IUPAC Name3-(difluoromethoxy)-N-ethyl-6,7-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCCNC1c2cc(OC(F)F)ccc2CCC(C)C1C
InChIInChI=1S/C16H23F2NO/c1-4-19-15-11(3)10(2)5-6-12-7-8-13(9-14(12)15)20-16(17)18/h7-11,15-16,19H,4-6H2,1-3H3
InChIKeyOJZUHTPZLWCNCE-UHFFFAOYSA-N
XLogP4.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-N-ethyl-6,7-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The IUPAC name of 3-(difluoromethoxy)-N-ethyl-6,7-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (CID 79726201) is 3-(difluoromethoxy)-N-ethyl-6,7-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.
What is the SMILES notation for 3-(difluoromethoxy)-N-ethyl-6,7-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The canonical SMILES for 3-(difluoromethoxy)-N-ethyl-6,7-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is CCNC1c2cc(OC(F)F)ccc2CCC(C)C1C.
What is the InChIKey of 3-(difluoromethoxy)-N-ethyl-6,7-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The InChIKey is OJZUHTPZLWCNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NO/c1-4-19-15-11(3)10(2)5-6-12-7-8-13(9-14(12)15)20-16(17)18/h7-11,15-16,19H,4-6H2,1-3H3.
What are the key properties of 3-(difluoromethoxy)-N-ethyl-6,7-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
3-(difluoromethoxy)-N-ethyl-6,7-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine has a molecular weight of 283.36 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-N-ethyl-6,7-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is sourced from PubChem (CID 79726201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).