2-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-5-(trifluoromethyl)benzonitrile

C14H14F3N3O — CID 66212099

IUPAC2-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1NC1C(N)C2CCOC21
InChIInChI=1S/C14H14F3N3O/c15-14(16,17)8-1-2-10(7(5-8)6-18)20-12-11(19)9-3-4-21-13(9)12/h1-2,5,9,11-13,20H,3-4,19H2
InChIKeyCGGFFOXRDSZNNN-UHFFFAOYSA-N
MW297.28 g/mol
LogP2.10
Rot. Bonds2

About 2-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-5-(trifluoromethyl)benzonitrile

2-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-5-(trifluoromethyl)benzonitrile (PubChem CID 66212099) has the molecular formula C14H14F3N3O and a molecular weight of 297.28 g/mol. Its IUPAC name is 2-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-5-(trifluoromethyl)benzonitrile
PubChem CID66212099
Molecular FormulaC14H14F3N3O
Molecular Weight297.28 g/mol
Exact Mass297.11
IUPAC Name2-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1NC1C(N)C2CCOC21
InChIInChI=1S/C14H14F3N3O/c15-14(16,17)8-1-2-10(7(5-8)6-18)20-12-11(19)9-3-4-21-13(9)12/h1-2,5,9,11-13,20H,3-4,19H2
InChIKeyCGGFFOXRDSZNNN-UHFFFAOYSA-N
XLogP2.10
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-5-(trifluoromethyl)benzonitrile (CID 66212099) is 2-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1NC1C(N)C2CCOC21.
What is the InChIKey of 2-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is CGGFFOXRDSZNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O/c15-14(16,17)8-1-2-10(7(5-8)6-18)20-12-11(19)9-3-4-21-13(9)12/h1-2,5,9,11-13,20H,3-4,19H2.
What are the key properties of 2-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-5-(trifluoromethyl)benzonitrile?
2-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-5-(trifluoromethyl)benzonitrile has a molecular weight of 297.28 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 66212099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).