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

C17H19ClFNO — CID 11551304

IUPAC2-(N-benzyl-3-chloro-4-fluoroanilino)butan-1-ol
SMILESCCC(CO)N(Cc1ccccc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H19ClFNO/c1-2-14(12-21)20(11-13-6-4-3-5-7-13)15-8-9-17(19)16(18)10-15/h3-10,14,21H,2,11-12H2,1H3
InChIKeyGMHDHMYXFUMTRT-UHFFFAOYSA-N
MW307.80 g/mol
LogP4.26
Rot. Bonds6

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

2-(N-benzyl-3-chloro-4-fluoroanilino)butan-1-ol (PubChem CID 11551304) has the molecular formula C17H19ClFNO and a molecular weight of 307.80 g/mol. Its IUPAC name is 2-(N-benzyl-3-chloro-4-fluoroanilino)butan-1-ol.

Molecular Properties

Compound Name2-(N-benzyl-3-chloro-4-fluoroanilino)butan-1-ol
PubChem CID11551304
Molecular FormulaC17H19ClFNO
Molecular Weight307.80 g/mol
Exact Mass307.11
IUPAC Name2-(N-benzyl-3-chloro-4-fluoroanilino)butan-1-ol
SMILESCCC(CO)N(Cc1ccccc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H19ClFNO/c1-2-14(12-21)20(11-13-6-4-3-5-7-13)15-8-9-17(19)16(18)10-15/h3-10,14,21H,2,11-12H2,1H3
InChIKeyGMHDHMYXFUMTRT-UHFFFAOYSA-N
XLogP4.26
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 54.26
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)butan-1-ol?
The IUPAC name of 2-(N-benzyl-3-chloro-4-fluoroanilino)butan-1-ol (CID 11551304) is 2-(N-benzyl-3-chloro-4-fluoroanilino)butan-1-ol.
What is the SMILES notation for 2-(N-benzyl-3-chloro-4-fluoroanilino)butan-1-ol?
The canonical SMILES for 2-(N-benzyl-3-chloro-4-fluoroanilino)butan-1-ol is CCC(CO)N(Cc1ccccc1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(N-benzyl-3-chloro-4-fluoroanilino)butan-1-ol?
The InChIKey is GMHDHMYXFUMTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFNO/c1-2-14(12-21)20(11-13-6-4-3-5-7-13)15-8-9-17(19)16(18)10-15/h3-10,14,21H,2,11-12H2,1H3.
What are the key properties of 2-(N-benzyl-3-chloro-4-fluoroanilino)butan-1-ol?
2-(N-benzyl-3-chloro-4-fluoroanilino)butan-1-ol has a molecular weight of 307.80 g/mol, XLogP of 4.26, 6 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)butan-1-ol is sourced from PubChem (CID 11551304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).