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

C18H21ClFNO — CID 11544299

IUPAC2-(N-benzyl-3-chloro-4-fluoroanilino)pentan-1-ol
SMILESCCCC(CO)N(Cc1ccccc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H21ClFNO/c1-2-6-16(13-22)21(12-14-7-4-3-5-8-14)15-9-10-18(20)17(19)11-15/h3-5,7-11,16,22H,2,6,12-13H2,1H3
InChIKeyFMFDVIHKJQJAIN-UHFFFAOYSA-N
MW321.82 g/mol
LogP4.65
Rot. Bonds7

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

2-(N-benzyl-3-chloro-4-fluoroanilino)pentan-1-ol (PubChem CID 11544299) has the molecular formula C18H21ClFNO and a molecular weight of 321.82 g/mol. Its IUPAC name is 2-(N-benzyl-3-chloro-4-fluoroanilino)pentan-1-ol.

Molecular Properties

Compound Name2-(N-benzyl-3-chloro-4-fluoroanilino)pentan-1-ol
PubChem CID11544299
Molecular FormulaC18H21ClFNO
Molecular Weight321.82 g/mol
Exact Mass321.13
IUPAC Name2-(N-benzyl-3-chloro-4-fluoroanilino)pentan-1-ol
SMILESCCCC(CO)N(Cc1ccccc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H21ClFNO/c1-2-6-16(13-22)21(12-14-7-4-3-5-8-14)15-9-10-18(20)17(19)11-15/h3-5,7-11,16,22H,2,6,12-13H2,1H3
InChIKeyFMFDVIHKJQJAIN-UHFFFAOYSA-N
XLogP4.65
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.82
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(N-benzyl-3-chloro-4-fluoroanilino)pentan-1-ol?
The IUPAC name of 2-(N-benzyl-3-chloro-4-fluoroanilino)pentan-1-ol (CID 11544299) is 2-(N-benzyl-3-chloro-4-fluoroanilino)pentan-1-ol.
What is the SMILES notation for 2-(N-benzyl-3-chloro-4-fluoroanilino)pentan-1-ol?
The canonical SMILES for 2-(N-benzyl-3-chloro-4-fluoroanilino)pentan-1-ol is CCCC(CO)N(Cc1ccccc1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(N-benzyl-3-chloro-4-fluoroanilino)pentan-1-ol?
The InChIKey is FMFDVIHKJQJAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFNO/c1-2-6-16(13-22)21(12-14-7-4-3-5-8-14)15-9-10-18(20)17(19)11-15/h3-5,7-11,16,22H,2,6,12-13H2,1H3.
What are the key properties of 2-(N-benzyl-3-chloro-4-fluoroanilino)pentan-1-ol?
2-(N-benzyl-3-chloro-4-fluoroanilino)pentan-1-ol has a molecular weight of 321.82 g/mol, XLogP of 4.65, 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)pentan-1-ol is sourced from PubChem (CID 11544299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).