(Z,1S,4R)-N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine

C18H22F2N2O — CID 21014058

IUPAC(Z,1S,4R)-N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine
SMILESCC1(C)[C@@H]2CC[C@]1(C)/C(=N/N=C\c1ccccc1OC(F)F)C2
InChIInChI=1S/C18H22F2N2O/c1-17(2)13-8-9-18(17,3)15(10-13)22-21-11-12-6-4-5-7-14(12)23-16(19)20/h4-7,11,13,16H,8-10H2,1-3H3/b21-11-,22-15+/t13-,18-/m1/s1
InChIKeyXDTXJGAJPNWKII-URQCCRFQSA-N
MW320.38 g/mol
LogP4.91
Rot. Bonds4

About (Z,1S,4R)-N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine

(Z,1S,4R)-N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine (PubChem CID 21014058) has the molecular formula C18H22F2N2O and a molecular weight of 320.38 g/mol. Its IUPAC name is (Z,1S,4R)-N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine.

Molecular Properties

Compound Name(Z,1S,4R)-N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine
PubChem CID21014058
Molecular FormulaC18H22F2N2O
Molecular Weight320.38 g/mol
Exact Mass320.17
IUPAC Name(Z,1S,4R)-N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine
SMILESCC1(C)[C@@H]2CC[C@]1(C)/C(=N/N=C\c1ccccc1OC(F)F)C2
InChIInChI=1S/C18H22F2N2O/c1-17(2)13-8-9-18(17,3)15(10-13)22-21-11-12-6-4-5-7-14(12)23-16(19)20/h4-7,11,13,16H,8-10H2,1-3H3/b21-11-,22-15+/t13-,18-/m1/s1
InChIKeyXDTXJGAJPNWKII-URQCCRFQSA-N
XLogP4.91
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,1S,4R)-N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine?
The IUPAC name of (Z,1S,4R)-N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine (CID 21014058) is (Z,1S,4R)-N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine.
What is the SMILES notation for (Z,1S,4R)-N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine?
The canonical SMILES for (Z,1S,4R)-N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine is CC1(C)[C@@H]2CC[C@]1(C)/C(=N/N=C\c1ccccc1OC(F)F)C2.
What is the InChIKey of (Z,1S,4R)-N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine?
The InChIKey is XDTXJGAJPNWKII-URQCCRFQSA-N. The full InChI is InChI=1S/C18H22F2N2O/c1-17(2)13-8-9-18(17,3)15(10-13)22-21-11-12-6-4-5-7-14(12)23-16(19)20/h4-7,11,13,16H,8-10H2,1-3H3/b21-11-,22-15+/t13-,18-/m1/s1.
What are the key properties of (Z,1S,4R)-N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine?
(Z,1S,4R)-N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine has a molecular weight of 320.38 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,1S,4R)-N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine is sourced from PubChem (CID 21014058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).