2-(N-benzyl-3-chloro-4-fluoroanilino)pentane-1,5-diol

C18H21ClFNO2 — CID 11522919

IUPAC2-(N-benzyl-3-chloro-4-fluoroanilino)pentane-1,5-diol
SMILESOCCCC(CO)N(Cc1ccccc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H21ClFNO2/c19-17-11-15(8-9-18(17)20)21(16(13-23)7-4-10-22)12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,16,22-23H,4,7,10,12-13H2
InChIKeyKMNZVFLYGFFSML-UHFFFAOYSA-N
MW337.82 g/mol
LogP3.62
Rot. Bonds8

About 2-(N-benzyl-3-chloro-4-fluoroanilino)pentane-1,5-diol

2-(N-benzyl-3-chloro-4-fluoroanilino)pentane-1,5-diol (PubChem CID 11522919) has the molecular formula C18H21ClFNO2 and a molecular weight of 337.82 g/mol. Its IUPAC name is 2-(N-benzyl-3-chloro-4-fluoroanilino)pentane-1,5-diol.

Molecular Properties

Compound Name2-(N-benzyl-3-chloro-4-fluoroanilino)pentane-1,5-diol
PubChem CID11522919
Molecular FormulaC18H21ClFNO2
Molecular Weight337.82 g/mol
Exact Mass337.12
IUPAC Name2-(N-benzyl-3-chloro-4-fluoroanilino)pentane-1,5-diol
SMILESOCCCC(CO)N(Cc1ccccc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H21ClFNO2/c19-17-11-15(8-9-18(17)20)21(16(13-23)7-4-10-22)12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,16,22-23H,4,7,10,12-13H2
InChIKeyKMNZVFLYGFFSML-UHFFFAOYSA-N
XLogP3.62
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.82
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(N-benzyl-3-chloro-4-fluoroanilino)pentane-1,5-diol?
The IUPAC name of 2-(N-benzyl-3-chloro-4-fluoroanilino)pentane-1,5-diol (CID 11522919) is 2-(N-benzyl-3-chloro-4-fluoroanilino)pentane-1,5-diol.
What is the SMILES notation for 2-(N-benzyl-3-chloro-4-fluoroanilino)pentane-1,5-diol?
The canonical SMILES for 2-(N-benzyl-3-chloro-4-fluoroanilino)pentane-1,5-diol is OCCCC(CO)N(Cc1ccccc1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(N-benzyl-3-chloro-4-fluoroanilino)pentane-1,5-diol?
The InChIKey is KMNZVFLYGFFSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFNO2/c19-17-11-15(8-9-18(17)20)21(16(13-23)7-4-10-22)12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,16,22-23H,4,7,10,12-13H2.
What are the key properties of 2-(N-benzyl-3-chloro-4-fluoroanilino)pentane-1,5-diol?
2-(N-benzyl-3-chloro-4-fluoroanilino)pentane-1,5-diol has a molecular weight of 337.82 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-benzyl-3-chloro-4-fluoroanilino)pentane-1,5-diol is sourced from PubChem (CID 11522919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).