ethanimine;3-[4-(4-fluoroanilino)phenyl]hexan-3-ol

C20H27FN2O — CID 143670849

IUPACethanimine;3-[4-(4-fluoroanilino)phenyl]hexan-3-ol
SMILESCCCC(O)(CC)c1ccc(Nc2ccc(F)cc2)cc1.[H]/N=C/C
InChIInChI=1S/C18H22FNO.C2H5N/c1-3-13-18(21,4-2)14-5-9-16(10-6-14)20-17-11-7-15(19)8-12-17;1-2-3/h5-12,20-21H,3-4,13H2,1-2H3;2-3H,1H3/b;3-2+
InChIKeyDPWOLGHIOBLCIX-ZPYUXNTASA-N
MW330.45 g/mol
LogP5.62
Rot. Bonds6

About ethanimine;3-[4-(4-fluoroanilino)phenyl]hexan-3-ol

ethanimine;3-[4-(4-fluoroanilino)phenyl]hexan-3-ol (PubChem CID 143670849) has the molecular formula C20H27FN2O and a molecular weight of 330.45 g/mol. Its IUPAC name is ethanimine;3-[4-(4-fluoroanilino)phenyl]hexan-3-ol.

Molecular Properties

Compound Nameethanimine;3-[4-(4-fluoroanilino)phenyl]hexan-3-ol
PubChem CID143670849
Molecular FormulaC20H27FN2O
Molecular Weight330.45 g/mol
Exact Mass330.21
IUPAC Nameethanimine;3-[4-(4-fluoroanilino)phenyl]hexan-3-ol
SMILESCCCC(O)(CC)c1ccc(Nc2ccc(F)cc2)cc1.[H]/N=C/C
InChIInChI=1S/C18H22FNO.C2H5N/c1-3-13-18(21,4-2)14-5-9-16(10-6-14)20-17-11-7-15(19)8-12-17;1-2-3/h5-12,20-21H,3-4,13H2,1-2H3;2-3H,1H3/b;3-2+
InChIKeyDPWOLGHIOBLCIX-ZPYUXNTASA-N
XLogP5.62
TPSA56.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.45
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 ethanimine;3-[4-(4-fluoroanilino)phenyl]hexan-3-ol?
The IUPAC name of ethanimine;3-[4-(4-fluoroanilino)phenyl]hexan-3-ol (CID 143670849) is ethanimine;3-[4-(4-fluoroanilino)phenyl]hexan-3-ol.
What is the SMILES notation for ethanimine;3-[4-(4-fluoroanilino)phenyl]hexan-3-ol?
The canonical SMILES for ethanimine;3-[4-(4-fluoroanilino)phenyl]hexan-3-ol is CCCC(O)(CC)c1ccc(Nc2ccc(F)cc2)cc1.[H]/N=C/C.
What is the InChIKey of ethanimine;3-[4-(4-fluoroanilino)phenyl]hexan-3-ol?
The InChIKey is DPWOLGHIOBLCIX-ZPYUXNTASA-N. The full InChI is InChI=1S/C18H22FNO.C2H5N/c1-3-13-18(21,4-2)14-5-9-16(10-6-14)20-17-11-7-15(19)8-12-17;1-2-3/h5-12,20-21H,3-4,13H2,1-2H3;2-3H,1H3/b;3-2+.
What are the key properties of ethanimine;3-[4-(4-fluoroanilino)phenyl]hexan-3-ol?
ethanimine;3-[4-(4-fluoroanilino)phenyl]hexan-3-ol has a molecular weight of 330.45 g/mol, XLogP of 5.62, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanimine;3-[4-(4-fluoroanilino)phenyl]hexan-3-ol is sourced from PubChem (CID 143670849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).