3-[[2-(2-fluoropropan-2-yl)-4,6,7-trimethylcyclohepta-1,3,6-trien-1-yl]methylidene]hexan-2-imine

C20H30FN — CID 91334136

IUPAC3-[[2-(2-fluoropropan-2-yl)-4,6,7-trimethylcyclohepta-1,3,6-trien-1-yl]methylidene]hexan-2-imine
SMILES[H]/N=C(\C)C(=CC1=C(C(C)(C)F)C=C(C)CC(C)=C1C)CCC
InChIInChI=1S/C20H30FN/c1-8-9-17(16(5)22)12-18-15(4)14(3)10-13(2)11-19(18)20(6,7)21/h11-12,22H,8-10H2,1-7H3/b17-12?,22-16+
InChIKeyGQRLTYFENXBMEV-HUTHGOAESA-N
MW303.47 g/mol
LogP6.48
Rot. Bonds5

About 3-[[2-(2-fluoropropan-2-yl)-4,6,7-trimethylcyclohepta-1,3,6-trien-1-yl]methylidene]hexan-2-imine

3-[[2-(2-fluoropropan-2-yl)-4,6,7-trimethylcyclohepta-1,3,6-trien-1-yl]methylidene]hexan-2-imine (PubChem CID 91334136) has the molecular formula C20H30FN and a molecular weight of 303.47 g/mol. Its IUPAC name is 3-[[2-(2-fluoropropan-2-yl)-4,6,7-trimethylcyclohepta-1,3,6-trien-1-yl]methylidene]hexan-2-imine.

Molecular Properties

Compound Name3-[[2-(2-fluoropropan-2-yl)-4,6,7-trimethylcyclohepta-1,3,6-trien-1-yl]methylidene]hexan-2-imine
PubChem CID91334136
Molecular FormulaC20H30FN
Molecular Weight303.47 g/mol
Exact Mass303.24
IUPAC Name3-[[2-(2-fluoropropan-2-yl)-4,6,7-trimethylcyclohepta-1,3,6-trien-1-yl]methylidene]hexan-2-imine
SMILES[H]/N=C(\C)C(=CC1=C(C(C)(C)F)C=C(C)CC(C)=C1C)CCC
InChIInChI=1S/C20H30FN/c1-8-9-17(16(5)22)12-18-15(4)14(3)10-13(2)11-19(18)20(6,7)21/h11-12,22H,8-10H2,1-7H3/b17-12?,22-16+
InChIKeyGQRLTYFENXBMEV-HUTHGOAESA-N
XLogP6.48
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.47
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-fluoropropan-2-yl)-4,6,7-trimethylcyclohepta-1,3,6-trien-1-yl]methylidene]hexan-2-imine?
The IUPAC name of 3-[[2-(2-fluoropropan-2-yl)-4,6,7-trimethylcyclohepta-1,3,6-trien-1-yl]methylidene]hexan-2-imine (CID 91334136) is 3-[[2-(2-fluoropropan-2-yl)-4,6,7-trimethylcyclohepta-1,3,6-trien-1-yl]methylidene]hexan-2-imine.
What is the SMILES notation for 3-[[2-(2-fluoropropan-2-yl)-4,6,7-trimethylcyclohepta-1,3,6-trien-1-yl]methylidene]hexan-2-imine?
The canonical SMILES for 3-[[2-(2-fluoropropan-2-yl)-4,6,7-trimethylcyclohepta-1,3,6-trien-1-yl]methylidene]hexan-2-imine is [H]/N=C(\C)C(=CC1=C(C(C)(C)F)C=C(C)CC(C)=C1C)CCC.
What is the InChIKey of 3-[[2-(2-fluoropropan-2-yl)-4,6,7-trimethylcyclohepta-1,3,6-trien-1-yl]methylidene]hexan-2-imine?
The InChIKey is GQRLTYFENXBMEV-HUTHGOAESA-N. The full InChI is InChI=1S/C20H30FN/c1-8-9-17(16(5)22)12-18-15(4)14(3)10-13(2)11-19(18)20(6,7)21/h11-12,22H,8-10H2,1-7H3/b17-12?,22-16+.
What are the key properties of 3-[[2-(2-fluoropropan-2-yl)-4,6,7-trimethylcyclohepta-1,3,6-trien-1-yl]methylidene]hexan-2-imine?
3-[[2-(2-fluoropropan-2-yl)-4,6,7-trimethylcyclohepta-1,3,6-trien-1-yl]methylidene]hexan-2-imine has a molecular weight of 303.47 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-fluoropropan-2-yl)-4,6,7-trimethylcyclohepta-1,3,6-trien-1-yl]methylidene]hexan-2-imine is sourced from PubChem (CID 91334136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).