2-(2-benzyl-3-chloro-4-fluoroanilino)pent-4-en-1-ol

C18H19ClFNO — CID 91117021

IUPAC2-(2-benzyl-3-chloro-4-fluoroanilino)pent-4-en-1-ol
SMILESC=CCC(CO)Nc1ccc(F)c(Cl)c1Cc1ccccc1
InChIInChI=1S/C18H19ClFNO/c1-2-6-14(12-22)21-17-10-9-16(20)18(19)15(17)11-13-7-4-3-5-8-13/h2-5,7-10,14,21-22H,1,6,11-12H2
InChIKeyCWYIFRAOXDLPJJ-UHFFFAOYSA-N
MW319.81 g/mol
LogP4.42
Rot. Bonds7

About 2-(2-benzyl-3-chloro-4-fluoroanilino)pent-4-en-1-ol

2-(2-benzyl-3-chloro-4-fluoroanilino)pent-4-en-1-ol (PubChem CID 91117021) has the molecular formula C18H19ClFNO and a molecular weight of 319.81 g/mol. Its IUPAC name is 2-(2-benzyl-3-chloro-4-fluoroanilino)pent-4-en-1-ol.

Molecular Properties

Compound Name2-(2-benzyl-3-chloro-4-fluoroanilino)pent-4-en-1-ol
PubChem CID91117021
Molecular FormulaC18H19ClFNO
Molecular Weight319.81 g/mol
Exact Mass319.11
IUPAC Name2-(2-benzyl-3-chloro-4-fluoroanilino)pent-4-en-1-ol
SMILESC=CCC(CO)Nc1ccc(F)c(Cl)c1Cc1ccccc1
InChIInChI=1S/C18H19ClFNO/c1-2-6-14(12-22)21-17-10-9-16(20)18(19)15(17)11-13-7-4-3-5-8-13/h2-5,7-10,14,21-22H,1,6,11-12H2
InChIKeyCWYIFRAOXDLPJJ-UHFFFAOYSA-N
XLogP4.42
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-3-chloro-4-fluoroanilino)pent-4-en-1-ol?
The IUPAC name of 2-(2-benzyl-3-chloro-4-fluoroanilino)pent-4-en-1-ol (CID 91117021) is 2-(2-benzyl-3-chloro-4-fluoroanilino)pent-4-en-1-ol.
What is the SMILES notation for 2-(2-benzyl-3-chloro-4-fluoroanilino)pent-4-en-1-ol?
The canonical SMILES for 2-(2-benzyl-3-chloro-4-fluoroanilino)pent-4-en-1-ol is C=CCC(CO)Nc1ccc(F)c(Cl)c1Cc1ccccc1.
What is the InChIKey of 2-(2-benzyl-3-chloro-4-fluoroanilino)pent-4-en-1-ol?
The InChIKey is CWYIFRAOXDLPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFNO/c1-2-6-14(12-22)21-17-10-9-16(20)18(19)15(17)11-13-7-4-3-5-8-13/h2-5,7-10,14,21-22H,1,6,11-12H2.
What are the key properties of 2-(2-benzyl-3-chloro-4-fluoroanilino)pent-4-en-1-ol?
2-(2-benzyl-3-chloro-4-fluoroanilino)pent-4-en-1-ol has a molecular weight of 319.81 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-3-chloro-4-fluoroanilino)pent-4-en-1-ol is sourced from PubChem (CID 91117021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).