(E)-N-[(3aS,7aS)-2-oxido-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-1-(2-fluorophenyl)methanimine

C19H29FN3OP — CID 177470327

IUPAC(E)-N-[(3aS,7aS)-2-oxido-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-1-(2-fluorophenyl)methanimine
SMILESCC(C)N1[C@H]2CCCC[C@@H]2N(C(C)C)[P+]1([O-])/N=C/c1ccccc1F
InChIInChI=1S/C19H29FN3OP/c1-14(2)22-18-11-7-8-12-19(18)23(15(3)4)25(22,24)21-13-16-9-5-6-10-17(16)20/h5-6,9-10,13-15,18-19H,7-8,11-12H2,1-4H3/b21-13+/t18-,19-/m0/s1
InChIKeyQUTQFCAKNOXHOW-GCOJUMRASA-N
MW365.43 g/mol
LogP4.03
Rot. Bonds4

About (E)-N-[(3aS,7aS)-2-oxido-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-1-(2-fluorophenyl)methanimine

(E)-N-[(3aS,7aS)-2-oxido-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-1-(2-fluorophenyl)methanimine (PubChem CID 177470327) has the molecular formula C19H29FN3OP and a molecular weight of 365.43 g/mol. Its IUPAC name is (E)-N-[(3aS,7aS)-2-oxido-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-1-(2-fluorophenyl)methanimine.

Molecular Properties

Compound Name(E)-N-[(3aS,7aS)-2-oxido-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-1-(2-fluorophenyl)methanimine
PubChem CID177470327
Molecular FormulaC19H29FN3OP
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Name(E)-N-[(3aS,7aS)-2-oxido-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-1-(2-fluorophenyl)methanimine
SMILESCC(C)N1[C@H]2CCCC[C@@H]2N(C(C)C)[P+]1([O-])/N=C/c1ccccc1F
InChIInChI=1S/C19H29FN3OP/c1-14(2)22-18-11-7-8-12-19(18)23(15(3)4)25(22,24)21-13-16-9-5-6-10-17(16)20/h5-6,9-10,13-15,18-19H,7-8,11-12H2,1-4H3/b21-13+/t18-,19-/m0/s1
InChIKeyQUTQFCAKNOXHOW-GCOJUMRASA-N
XLogP4.03
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3aS,7aS)-2-oxido-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-1-(2-fluorophenyl)methanimine?
The IUPAC name of (E)-N-[(3aS,7aS)-2-oxido-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-1-(2-fluorophenyl)methanimine (CID 177470327) is (E)-N-[(3aS,7aS)-2-oxido-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-1-(2-fluorophenyl)methanimine.
What is the SMILES notation for (E)-N-[(3aS,7aS)-2-oxido-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-1-(2-fluorophenyl)methanimine?
The canonical SMILES for (E)-N-[(3aS,7aS)-2-oxido-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-1-(2-fluorophenyl)methanimine is CC(C)N1[C@H]2CCCC[C@@H]2N(C(C)C)[P+]1([O-])/N=C/c1ccccc1F.
What is the InChIKey of (E)-N-[(3aS,7aS)-2-oxido-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-1-(2-fluorophenyl)methanimine?
The InChIKey is QUTQFCAKNOXHOW-GCOJUMRASA-N. The full InChI is InChI=1S/C19H29FN3OP/c1-14(2)22-18-11-7-8-12-19(18)23(15(3)4)25(22,24)21-13-16-9-5-6-10-17(16)20/h5-6,9-10,13-15,18-19H,7-8,11-12H2,1-4H3/b21-13+/t18-,19-/m0/s1.
What are the key properties of (E)-N-[(3aS,7aS)-2-oxido-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-1-(2-fluorophenyl)methanimine?
(E)-N-[(3aS,7aS)-2-oxido-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-1-(2-fluorophenyl)methanimine has a molecular weight of 365.43 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3aS,7aS)-2-oxido-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-1-(2-fluorophenyl)methanimine is sourced from PubChem (CID 177470327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).