8-N-[4-(trifluoromethyl)phenyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine

C14H17F3N2O — CID 66210591

IUPAC8-N-[4-(trifluoromethyl)phenyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine
SMILESNC1C2CCCOC2C1Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H17F3N2O/c15-14(16,17)8-3-5-9(6-4-8)19-12-11(18)10-2-1-7-20-13(10)12/h3-6,10-13,19H,1-2,7,18H2
InChIKeyDYVLWEHEKUYEHH-UHFFFAOYSA-N
MW286.30 g/mol
LogP2.62
Rot. Bonds2

About 8-N-[4-(trifluoromethyl)phenyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine

8-N-[4-(trifluoromethyl)phenyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine (PubChem CID 66210591) has the molecular formula C14H17F3N2O and a molecular weight of 286.30 g/mol. Its IUPAC name is 8-N-[4-(trifluoromethyl)phenyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine.

Molecular Properties

Compound Name8-N-[4-(trifluoromethyl)phenyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine
PubChem CID66210591
Molecular FormulaC14H17F3N2O
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name8-N-[4-(trifluoromethyl)phenyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine
SMILESNC1C2CCCOC2C1Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H17F3N2O/c15-14(16,17)8-3-5-9(6-4-8)19-12-11(18)10-2-1-7-20-13(10)12/h3-6,10-13,19H,1-2,7,18H2
InChIKeyDYVLWEHEKUYEHH-UHFFFAOYSA-N
XLogP2.62
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-N-[4-(trifluoromethyl)phenyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine?
The IUPAC name of 8-N-[4-(trifluoromethyl)phenyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine (CID 66210591) is 8-N-[4-(trifluoromethyl)phenyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine.
What is the SMILES notation for 8-N-[4-(trifluoromethyl)phenyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine?
The canonical SMILES for 8-N-[4-(trifluoromethyl)phenyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine is NC1C2CCCOC2C1Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 8-N-[4-(trifluoromethyl)phenyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine?
The InChIKey is DYVLWEHEKUYEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O/c15-14(16,17)8-3-5-9(6-4-8)19-12-11(18)10-2-1-7-20-13(10)12/h3-6,10-13,19H,1-2,7,18H2.
What are the key properties of 8-N-[4-(trifluoromethyl)phenyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine?
8-N-[4-(trifluoromethyl)phenyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine has a molecular weight of 286.30 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[4-(trifluoromethyl)phenyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine is sourced from PubChem (CID 66210591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).