(E)-1-(2-fluorophenyl)-N,6-dimethyl-3,4-di(propan-2-yl)hept-2-en-1-imine

C21H32FN — CID 123673042

IUPAC(E)-1-(2-fluorophenyl)-N,6-dimethyl-3,4-di(propan-2-yl)hept-2-en-1-imine
SMILESC/N=C(/C=C(\C(C)C)C(CC(C)C)C(C)C)c1ccccc1F
InChIInChI=1S/C21H32FN/c1-14(2)12-18(15(3)4)19(16(5)6)13-21(23-7)17-10-8-9-11-20(17)22/h8-11,13-16,18H,12H2,1-7H3/b19-13+,23-21-
InChIKeyBMFSDMXTZQWAAD-DNLCFCFBSA-N
MW317.49 g/mol
LogP6.15
Rot. Bonds7

About (E)-1-(2-fluorophenyl)-N,6-dimethyl-3,4-di(propan-2-yl)hept-2-en-1-imine

(E)-1-(2-fluorophenyl)-N,6-dimethyl-3,4-di(propan-2-yl)hept-2-en-1-imine (PubChem CID 123673042) has the molecular formula C21H32FN and a molecular weight of 317.49 g/mol. Its IUPAC name is (E)-1-(2-fluorophenyl)-N,6-dimethyl-3,4-di(propan-2-yl)hept-2-en-1-imine.

Molecular Properties

Compound Name(E)-1-(2-fluorophenyl)-N,6-dimethyl-3,4-di(propan-2-yl)hept-2-en-1-imine
PubChem CID123673042
Molecular FormulaC21H32FN
Molecular Weight317.49 g/mol
Exact Mass317.25
IUPAC Name(E)-1-(2-fluorophenyl)-N,6-dimethyl-3,4-di(propan-2-yl)hept-2-en-1-imine
SMILESC/N=C(/C=C(\C(C)C)C(CC(C)C)C(C)C)c1ccccc1F
InChIInChI=1S/C21H32FN/c1-14(2)12-18(15(3)4)19(16(5)6)13-21(23-7)17-10-8-9-11-20(17)22/h8-11,13-16,18H,12H2,1-7H3/b19-13+,23-21-
InChIKeyBMFSDMXTZQWAAD-DNLCFCFBSA-N
XLogP6.15
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.49
LogP ≤ 56.15
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-(2-fluorophenyl)-N,6-dimethyl-3,4-di(propan-2-yl)hept-2-en-1-imine?
The IUPAC name of (E)-1-(2-fluorophenyl)-N,6-dimethyl-3,4-di(propan-2-yl)hept-2-en-1-imine (CID 123673042) is (E)-1-(2-fluorophenyl)-N,6-dimethyl-3,4-di(propan-2-yl)hept-2-en-1-imine.
What is the SMILES notation for (E)-1-(2-fluorophenyl)-N,6-dimethyl-3,4-di(propan-2-yl)hept-2-en-1-imine?
The canonical SMILES for (E)-1-(2-fluorophenyl)-N,6-dimethyl-3,4-di(propan-2-yl)hept-2-en-1-imine is C/N=C(/C=C(\C(C)C)C(CC(C)C)C(C)C)c1ccccc1F.
What is the InChIKey of (E)-1-(2-fluorophenyl)-N,6-dimethyl-3,4-di(propan-2-yl)hept-2-en-1-imine?
The InChIKey is BMFSDMXTZQWAAD-DNLCFCFBSA-N. The full InChI is InChI=1S/C21H32FN/c1-14(2)12-18(15(3)4)19(16(5)6)13-21(23-7)17-10-8-9-11-20(17)22/h8-11,13-16,18H,12H2,1-7H3/b19-13+,23-21-.
What are the key properties of (E)-1-(2-fluorophenyl)-N,6-dimethyl-3,4-di(propan-2-yl)hept-2-en-1-imine?
(E)-1-(2-fluorophenyl)-N,6-dimethyl-3,4-di(propan-2-yl)hept-2-en-1-imine has a molecular weight of 317.49 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-fluorophenyl)-N,6-dimethyl-3,4-di(propan-2-yl)hept-2-en-1-imine is sourced from PubChem (CID 123673042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).