(E)-1-[5-(2-fluoropropan-2-yl)-2-methylphenyl]-3,4,4-trimethyl-N-propylpent-2-en-1-imine

C21H32FN — CID 90434014

IUPAC(E)-1-[5-(2-fluoropropan-2-yl)-2-methylphenyl]-3,4,4-trimethyl-N-propylpent-2-en-1-imine
SMILESCCC/N=C(\C=C(/C)C(C)(C)C)c1cc(C(C)(C)F)ccc1C
InChIInChI=1S/C21H32FN/c1-9-12-23-19(13-16(3)20(4,5)6)18-14-17(21(7,8)22)11-10-15(18)2/h10-11,13-14H,9,12H2,1-8H3/b16-13+,23-19+
InChIKeyNEGTXMTUDJFCBO-RCDKTZPXSA-N
MW317.49 g/mol
LogP6.39
Rot. Bonds5

About (E)-1-[5-(2-fluoropropan-2-yl)-2-methylphenyl]-3,4,4-trimethyl-N-propylpent-2-en-1-imine

(E)-1-[5-(2-fluoropropan-2-yl)-2-methylphenyl]-3,4,4-trimethyl-N-propylpent-2-en-1-imine (PubChem CID 90434014) has the molecular formula C21H32FN and a molecular weight of 317.49 g/mol. Its IUPAC name is (E)-1-[5-(2-fluoropropan-2-yl)-2-methylphenyl]-3,4,4-trimethyl-N-propylpent-2-en-1-imine.

Molecular Properties

Compound Name(E)-1-[5-(2-fluoropropan-2-yl)-2-methylphenyl]-3,4,4-trimethyl-N-propylpent-2-en-1-imine
PubChem CID90434014
Molecular FormulaC21H32FN
Molecular Weight317.49 g/mol
Exact Mass317.25
IUPAC Name(E)-1-[5-(2-fluoropropan-2-yl)-2-methylphenyl]-3,4,4-trimethyl-N-propylpent-2-en-1-imine
SMILESCCC/N=C(\C=C(/C)C(C)(C)C)c1cc(C(C)(C)F)ccc1C
InChIInChI=1S/C21H32FN/c1-9-12-23-19(13-16(3)20(4,5)6)18-14-17(21(7,8)22)11-10-15(18)2/h10-11,13-14H,9,12H2,1-8H3/b16-13+,23-19+
InChIKeyNEGTXMTUDJFCBO-RCDKTZPXSA-N
XLogP6.39
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.49
LogP ≤ 56.39
H-Bond Donors ≤ 50
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 (E)-1-[5-(2-fluoropropan-2-yl)-2-methylphenyl]-3,4,4-trimethyl-N-propylpent-2-en-1-imine?
The IUPAC name of (E)-1-[5-(2-fluoropropan-2-yl)-2-methylphenyl]-3,4,4-trimethyl-N-propylpent-2-en-1-imine (CID 90434014) is (E)-1-[5-(2-fluoropropan-2-yl)-2-methylphenyl]-3,4,4-trimethyl-N-propylpent-2-en-1-imine.
What is the SMILES notation for (E)-1-[5-(2-fluoropropan-2-yl)-2-methylphenyl]-3,4,4-trimethyl-N-propylpent-2-en-1-imine?
The canonical SMILES for (E)-1-[5-(2-fluoropropan-2-yl)-2-methylphenyl]-3,4,4-trimethyl-N-propylpent-2-en-1-imine is CCC/N=C(\C=C(/C)C(C)(C)C)c1cc(C(C)(C)F)ccc1C.
What is the InChIKey of (E)-1-[5-(2-fluoropropan-2-yl)-2-methylphenyl]-3,4,4-trimethyl-N-propylpent-2-en-1-imine?
The InChIKey is NEGTXMTUDJFCBO-RCDKTZPXSA-N. The full InChI is InChI=1S/C21H32FN/c1-9-12-23-19(13-16(3)20(4,5)6)18-14-17(21(7,8)22)11-10-15(18)2/h10-11,13-14H,9,12H2,1-8H3/b16-13+,23-19+.
What are the key properties of (E)-1-[5-(2-fluoropropan-2-yl)-2-methylphenyl]-3,4,4-trimethyl-N-propylpent-2-en-1-imine?
(E)-1-[5-(2-fluoropropan-2-yl)-2-methylphenyl]-3,4,4-trimethyl-N-propylpent-2-en-1-imine has a molecular weight of 317.49 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-(2-fluoropropan-2-yl)-2-methylphenyl]-3,4,4-trimethyl-N-propylpent-2-en-1-imine is sourced from PubChem (CID 90434014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).