(3S,6S)-4-cyclopropyl-6-[4-(difluoromethoxy)phenyl]-2-iminocyclohex-4-ene-1,1,3-tricarbonitrile

C19H14F2N4O — CID 7481655

IUPAC(3S,6S)-4-cyclopropyl-6-[4-(difluoromethoxy)phenyl]-2-iminocyclohex-4-ene-1,1,3-tricarbonitrile
SMILES[H]/N=C1\[C@@H](C#N)C(C2CC2)=C[C@@H](c2ccc(OC(F)F)cc2)C1(C#N)C#N
InChIInChI=1S/C19H14F2N4O/c20-18(21)26-13-5-3-12(4-6-13)16-7-14(11-1-2-11)15(8-22)17(25)19(16,9-23)10-24/h3-7,11,15-16,18,25H,1-2H2/b25-17+/t15-,16-/m0/s1
InChIKeyYCFIYRRWHFPYBS-QPBNAJQBSA-N
MW352.34 g/mol
LogP3.91
Rot. Bonds4

About (3S,6S)-4-cyclopropyl-6-[4-(difluoromethoxy)phenyl]-2-iminocyclohex-4-ene-1,1,3-tricarbonitrile

(3S,6S)-4-cyclopropyl-6-[4-(difluoromethoxy)phenyl]-2-iminocyclohex-4-ene-1,1,3-tricarbonitrile (PubChem CID 7481655) has the molecular formula C19H14F2N4O and a molecular weight of 352.34 g/mol. Its IUPAC name is (3S,6S)-4-cyclopropyl-6-[4-(difluoromethoxy)phenyl]-2-iminocyclohex-4-ene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name(3S,6S)-4-cyclopropyl-6-[4-(difluoromethoxy)phenyl]-2-iminocyclohex-4-ene-1,1,3-tricarbonitrile
PubChem CID7481655
Molecular FormulaC19H14F2N4O
Molecular Weight352.34 g/mol
Exact Mass352.11
IUPAC Name(3S,6S)-4-cyclopropyl-6-[4-(difluoromethoxy)phenyl]-2-iminocyclohex-4-ene-1,1,3-tricarbonitrile
SMILES[H]/N=C1\[C@@H](C#N)C(C2CC2)=C[C@@H](c2ccc(OC(F)F)cc2)C1(C#N)C#N
InChIInChI=1S/C19H14F2N4O/c20-18(21)26-13-5-3-12(4-6-13)16-7-14(11-1-2-11)15(8-22)17(25)19(16,9-23)10-24/h3-7,11,15-16,18,25H,1-2H2/b25-17+/t15-,16-/m0/s1
InChIKeyYCFIYRRWHFPYBS-QPBNAJQBSA-N
XLogP3.91
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-4-cyclopropyl-6-[4-(difluoromethoxy)phenyl]-2-iminocyclohex-4-ene-1,1,3-tricarbonitrile?
The IUPAC name of (3S,6S)-4-cyclopropyl-6-[4-(difluoromethoxy)phenyl]-2-iminocyclohex-4-ene-1,1,3-tricarbonitrile (CID 7481655) is (3S,6S)-4-cyclopropyl-6-[4-(difluoromethoxy)phenyl]-2-iminocyclohex-4-ene-1,1,3-tricarbonitrile.
What is the SMILES notation for (3S,6S)-4-cyclopropyl-6-[4-(difluoromethoxy)phenyl]-2-iminocyclohex-4-ene-1,1,3-tricarbonitrile?
The canonical SMILES for (3S,6S)-4-cyclopropyl-6-[4-(difluoromethoxy)phenyl]-2-iminocyclohex-4-ene-1,1,3-tricarbonitrile is [H]/N=C1\[C@@H](C#N)C(C2CC2)=C[C@@H](c2ccc(OC(F)F)cc2)C1(C#N)C#N.
What is the InChIKey of (3S,6S)-4-cyclopropyl-6-[4-(difluoromethoxy)phenyl]-2-iminocyclohex-4-ene-1,1,3-tricarbonitrile?
The InChIKey is YCFIYRRWHFPYBS-QPBNAJQBSA-N. The full InChI is InChI=1S/C19H14F2N4O/c20-18(21)26-13-5-3-12(4-6-13)16-7-14(11-1-2-11)15(8-22)17(25)19(16,9-23)10-24/h3-7,11,15-16,18,25H,1-2H2/b25-17+/t15-,16-/m0/s1.
What are the key properties of (3S,6S)-4-cyclopropyl-6-[4-(difluoromethoxy)phenyl]-2-iminocyclohex-4-ene-1,1,3-tricarbonitrile?
(3S,6S)-4-cyclopropyl-6-[4-(difluoromethoxy)phenyl]-2-iminocyclohex-4-ene-1,1,3-tricarbonitrile has a molecular weight of 352.34 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-4-cyclopropyl-6-[4-(difluoromethoxy)phenyl]-2-iminocyclohex-4-ene-1,1,3-tricarbonitrile is sourced from PubChem (CID 7481655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).