(4S,4aR,6R)-6-tert-butyl-4-(3,4-difluorophenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile

C23H22F2N4 — CID 11895433

IUPAC(4S,4aR,6R)-6-tert-butyl-4-(3,4-difluorophenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C2=CC[C@@H](C(C)(C)C)C[C@@H]2[C@@H](c2ccc(F)c(F)c2)C1(C#N)C#N
InChIInChI=1S/C23H22F2N4/c1-22(2,3)14-5-6-15-16(9-14)20(13-4-7-18(24)19(25)8-13)23(11-27,12-28)21(29)17(15)10-26/h4,6-8,14,16-17,20,29H,5,9H2,1-3H3/b29-21+/t14-,16+,17?,20-/m1/s1
InChIKeyHQPIBKGDIFWFRS-RBYNUEEQSA-N
MW392.45 g/mol
LogP5.25
Rot. Bonds1

About (4S,4aR,6R)-6-tert-butyl-4-(3,4-difluorophenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile

(4S,4aR,6R)-6-tert-butyl-4-(3,4-difluorophenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile (PubChem CID 11895433) has the molecular formula C23H22F2N4 and a molecular weight of 392.45 g/mol. Its IUPAC name is (4S,4aR,6R)-6-tert-butyl-4-(3,4-difluorophenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name(4S,4aR,6R)-6-tert-butyl-4-(3,4-difluorophenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
PubChem CID11895433
Molecular FormulaC23H22F2N4
Molecular Weight392.45 g/mol
Exact Mass392.18
IUPAC Name(4S,4aR,6R)-6-tert-butyl-4-(3,4-difluorophenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C2=CC[C@@H](C(C)(C)C)C[C@@H]2[C@@H](c2ccc(F)c(F)c2)C1(C#N)C#N
InChIInChI=1S/C23H22F2N4/c1-22(2,3)14-5-6-15-16(9-14)20(13-4-7-18(24)19(25)8-13)23(11-27,12-28)21(29)17(15)10-26/h4,6-8,14,16-17,20,29H,5,9H2,1-3H3/b29-21+/t14-,16+,17?,20-/m1/s1
InChIKeyHQPIBKGDIFWFRS-RBYNUEEQSA-N
XLogP5.25
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.45
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(8R,8aR)-8-(3,4-difluorophenyl)-2-ethyl-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7236558
(8S,8aS)-8-(3,4-difluorophenyl)-2-ethyl-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7395339
(8R,8aR)-8-(3,4-difluorophenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7236554
(4S,4aR,6R)-6-tert-butyl-4-(2-hydroxy-3-methoxyphenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 7103541
(4S,4aR,6R)-4-(4-tert-butylphenyl)-6-ethyl-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 11895423
(4R,4aR,6R)-4-(3-chlorophenyl)-2-imino-6-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 7205530
(8R,8aR)-8-(4-fluorophenyl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7106238
(4R,4aS,6S)-2-imino-4-(3-methoxyphenyl)-6-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 7336333
(5R,8R,8aS)-8-(4-fluorophenyl)-6-imino-3,5,8,8a-tetrahydro-1H-isochromene-5,7,7-tricarbonitrile
CID 11891698
(5S,8S,8aR)-8-(4-fluorophenyl)-6-imino-3,5,8,8a-tetrahydro-1H-isothiochromene-5,7,7-tricarbonitrile
CID 11859177
(1S,4R,4aR)-4-[4-(dimethylamino)phenyl]-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 6957627
(8S,8aS)-8-(3-chlorophenyl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7099337

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,6R)-6-tert-butyl-4-(3,4-difluorophenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
The IUPAC name of (4S,4aR,6R)-6-tert-butyl-4-(3,4-difluorophenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile (CID 11895433) is (4S,4aR,6R)-6-tert-butyl-4-(3,4-difluorophenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for (4S,4aR,6R)-6-tert-butyl-4-(3,4-difluorophenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for (4S,4aR,6R)-6-tert-butyl-4-(3,4-difluorophenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile is [H]/N=C1\C(C#N)C2=CC[C@@H](C(C)(C)C)C[C@@H]2[C@@H](c2ccc(F)c(F)c2)C1(C#N)C#N.
What is the InChIKey of (4S,4aR,6R)-6-tert-butyl-4-(3,4-difluorophenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
The InChIKey is HQPIBKGDIFWFRS-RBYNUEEQSA-N. The full InChI is InChI=1S/C23H22F2N4/c1-22(2,3)14-5-6-15-16(9-14)20(13-4-7-18(24)19(25)8-13)23(11-27,12-28)21(29)17(15)10-26/h4,6-8,14,16-17,20,29H,5,9H2,1-3H3/b29-21+/t14-,16+,17?,20-/m1/s1.
What are the key properties of (4S,4aR,6R)-6-tert-butyl-4-(3,4-difluorophenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
(4S,4aR,6R)-6-tert-butyl-4-(3,4-difluorophenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile has a molecular weight of 392.45 g/mol, XLogP of 5.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,6R)-6-tert-butyl-4-(3,4-difluorophenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 11895433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).