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

C18H19ClFNO — CID 11681287

IUPAC2-(N-benzyl-3-chloro-4-fluoroanilino)pent-4-en-1-ol
SMILESC=CCC(CO)N(Cc1ccccc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H19ClFNO/c1-2-6-16(13-22)21(12-14-7-4-3-5-8-14)15-9-10-18(20)17(19)11-15/h2-5,7-11,16,22H,1,6,12-13H2
InChIKeyLVRIWUXBDJMVOU-UHFFFAOYSA-N
MW319.81 g/mol
LogP4.42
Rot. Bonds7

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

2-(N-benzyl-3-chloro-4-fluoroanilino)pent-4-en-1-ol (PubChem CID 11681287) has the molecular formula C18H19ClFNO and a molecular weight of 319.81 g/mol. Its IUPAC name is 2-(N-benzyl-3-chloro-4-fluoroanilino)pent-4-en-1-ol.

Molecular Properties

Compound Name2-(N-benzyl-3-chloro-4-fluoroanilino)pent-4-en-1-ol
PubChem CID11681287
Molecular FormulaC18H19ClFNO
Molecular Weight319.81 g/mol
Exact Mass319.11
IUPAC Name2-(N-benzyl-3-chloro-4-fluoroanilino)pent-4-en-1-ol
SMILESC=CCC(CO)N(Cc1ccccc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H19ClFNO/c1-2-6-16(13-22)21(12-14-7-4-3-5-8-14)15-9-10-18(20)17(19)11-15/h2-5,7-11,16,22H,1,6,12-13H2
InChIKeyLVRIWUXBDJMVOU-UHFFFAOYSA-N
XLogP4.42
TPSA23.47 Ų
H-Bond Donors1
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 ≤ 51
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-(N-benzyl-3-chloro-4-fluoroanilino)pent-4-en-1-ol?
The IUPAC name of 2-(N-benzyl-3-chloro-4-fluoroanilino)pent-4-en-1-ol (CID 11681287) is 2-(N-benzyl-3-chloro-4-fluoroanilino)pent-4-en-1-ol.
What is the SMILES notation for 2-(N-benzyl-3-chloro-4-fluoroanilino)pent-4-en-1-ol?
The canonical SMILES for 2-(N-benzyl-3-chloro-4-fluoroanilino)pent-4-en-1-ol is C=CCC(CO)N(Cc1ccccc1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(N-benzyl-3-chloro-4-fluoroanilino)pent-4-en-1-ol?
The InChIKey is LVRIWUXBDJMVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFNO/c1-2-6-16(13-22)21(12-14-7-4-3-5-8-14)15-9-10-18(20)17(19)11-15/h2-5,7-11,16,22H,1,6,12-13H2.
What are the key properties of 2-(N-benzyl-3-chloro-4-fluoroanilino)pent-4-en-1-ol?
2-(N-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, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-benzyl-3-chloro-4-fluoroanilino)pent-4-en-1-ol is sourced from PubChem (CID 11681287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).