(E)-2-[1-(difluoromethyl)-8-iodo-1,3,4,4a,5,6,9,9a-octahydrocyclohepta[c]pyridine-2-carbonyl]-4,4-dimethylpent-2-enenitrile

C19H25F2IN2O — CID 177321521

IUPAC(E)-2-[1-(difluoromethyl)-8-iodo-1,3,4,4a,5,6,9,9a-octahydrocyclohepta[c]pyridine-2-carbonyl]-4,4-dimethylpent-2-enenitrile
SMILESCC(C)(C)/C=C(\C#N)C(=O)N1CCC2CCC=C(I)CC2C1C(F)F
InChIInChI=1S/C19H25F2IN2O/c1-19(2,3)10-13(11-23)18(25)24-8-7-12-5-4-6-14(22)9-15(12)16(24)17(20)21/h6,10,12,15-17H,4-5,7-9H2,1-3H3/b13-10+
InChIKeyOHXJKWJVSOYNAE-JLHYYAGUSA-N
MW462.32 g/mol
LogP5.08
Rot. Bonds2

About (E)-2-[1-(difluoromethyl)-8-iodo-1,3,4,4a,5,6,9,9a-octahydrocyclohepta[c]pyridine-2-carbonyl]-4,4-dimethylpent-2-enenitrile

(E)-2-[1-(difluoromethyl)-8-iodo-1,3,4,4a,5,6,9,9a-octahydrocyclohepta[c]pyridine-2-carbonyl]-4,4-dimethylpent-2-enenitrile (PubChem CID 177321521) has the molecular formula C19H25F2IN2O and a molecular weight of 462.32 g/mol. Its IUPAC name is (E)-2-[1-(difluoromethyl)-8-iodo-1,3,4,4a,5,6,9,9a-octahydrocyclohepta[c]pyridine-2-carbonyl]-4,4-dimethylpent-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[1-(difluoromethyl)-8-iodo-1,3,4,4a,5,6,9,9a-octahydrocyclohepta[c]pyridine-2-carbonyl]-4,4-dimethylpent-2-enenitrile
PubChem CID177321521
Molecular FormulaC19H25F2IN2O
Molecular Weight462.32 g/mol
Exact Mass462.10
IUPAC Name(E)-2-[1-(difluoromethyl)-8-iodo-1,3,4,4a,5,6,9,9a-octahydrocyclohepta[c]pyridine-2-carbonyl]-4,4-dimethylpent-2-enenitrile
SMILESCC(C)(C)/C=C(\C#N)C(=O)N1CCC2CCC=C(I)CC2C1C(F)F
InChIInChI=1S/C19H25F2IN2O/c1-19(2,3)10-13(11-23)18(25)24-8-7-12-5-4-6-14(22)9-15(12)16(24)17(20)21/h6,10,12,15-17H,4-5,7-9H2,1-3H3/b13-10+
InChIKeyOHXJKWJVSOYNAE-JLHYYAGUSA-N
XLogP5.08
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.32
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[1-(difluoromethyl)-8-iodo-1,3,4,4a,5,6,9,9a-octahydrocyclohepta[c]pyridine-2-carbonyl]-4,4-dimethylpent-2-enenitrile?
The IUPAC name of (E)-2-[1-(difluoromethyl)-8-iodo-1,3,4,4a,5,6,9,9a-octahydrocyclohepta[c]pyridine-2-carbonyl]-4,4-dimethylpent-2-enenitrile (CID 177321521) is (E)-2-[1-(difluoromethyl)-8-iodo-1,3,4,4a,5,6,9,9a-octahydrocyclohepta[c]pyridine-2-carbonyl]-4,4-dimethylpent-2-enenitrile.
What is the SMILES notation for (E)-2-[1-(difluoromethyl)-8-iodo-1,3,4,4a,5,6,9,9a-octahydrocyclohepta[c]pyridine-2-carbonyl]-4,4-dimethylpent-2-enenitrile?
The canonical SMILES for (E)-2-[1-(difluoromethyl)-8-iodo-1,3,4,4a,5,6,9,9a-octahydrocyclohepta[c]pyridine-2-carbonyl]-4,4-dimethylpent-2-enenitrile is CC(C)(C)/C=C(\C#N)C(=O)N1CCC2CCC=C(I)CC2C1C(F)F.
What is the InChIKey of (E)-2-[1-(difluoromethyl)-8-iodo-1,3,4,4a,5,6,9,9a-octahydrocyclohepta[c]pyridine-2-carbonyl]-4,4-dimethylpent-2-enenitrile?
The InChIKey is OHXJKWJVSOYNAE-JLHYYAGUSA-N. The full InChI is InChI=1S/C19H25F2IN2O/c1-19(2,3)10-13(11-23)18(25)24-8-7-12-5-4-6-14(22)9-15(12)16(24)17(20)21/h6,10,12,15-17H,4-5,7-9H2,1-3H3/b13-10+.
What are the key properties of (E)-2-[1-(difluoromethyl)-8-iodo-1,3,4,4a,5,6,9,9a-octahydrocyclohepta[c]pyridine-2-carbonyl]-4,4-dimethylpent-2-enenitrile?
(E)-2-[1-(difluoromethyl)-8-iodo-1,3,4,4a,5,6,9,9a-octahydrocyclohepta[c]pyridine-2-carbonyl]-4,4-dimethylpent-2-enenitrile has a molecular weight of 462.32 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[1-(difluoromethyl)-8-iodo-1,3,4,4a,5,6,9,9a-octahydrocyclohepta[c]pyridine-2-carbonyl]-4,4-dimethylpent-2-enenitrile is sourced from PubChem (CID 177321521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).