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

C18H21ClFNO — CID 11573330

IUPAC2-(N-benzyl-3-chloro-4-fluoroanilino)-3-methylbutan-1-ol
SMILESCC(C)C(CO)N(Cc1ccccc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H21ClFNO/c1-13(2)18(12-22)21(11-14-6-4-3-5-7-14)15-8-9-17(20)16(19)10-15/h3-10,13,18,22H,11-12H2,1-2H3
InChIKeyMOXCUWPJZBYUBY-UHFFFAOYSA-N
MW321.82 g/mol
LogP4.50
Rot. Bonds6

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

2-(N-benzyl-3-chloro-4-fluoroanilino)-3-methylbutan-1-ol (PubChem CID 11573330) 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)-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-(N-benzyl-3-chloro-4-fluoroanilino)-3-methylbutan-1-ol
PubChem CID11573330
Molecular FormulaC18H21ClFNO
Molecular Weight321.82 g/mol
Exact Mass321.13
IUPAC Name2-(N-benzyl-3-chloro-4-fluoroanilino)-3-methylbutan-1-ol
SMILESCC(C)C(CO)N(Cc1ccccc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H21ClFNO/c1-13(2)18(12-22)21(11-14-6-4-3-5-7-14)15-8-9-17(20)16(19)10-15/h3-10,13,18,22H,11-12H2,1-2H3
InChIKeyMOXCUWPJZBYUBY-UHFFFAOYSA-N
XLogP4.50
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.82
LogP ≤ 54.50
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)-3-methylbutan-1-ol?
The IUPAC name of 2-(N-benzyl-3-chloro-4-fluoroanilino)-3-methylbutan-1-ol (CID 11573330) is 2-(N-benzyl-3-chloro-4-fluoroanilino)-3-methylbutan-1-ol.
What is the SMILES notation for 2-(N-benzyl-3-chloro-4-fluoroanilino)-3-methylbutan-1-ol?
The canonical SMILES for 2-(N-benzyl-3-chloro-4-fluoroanilino)-3-methylbutan-1-ol is CC(C)C(CO)N(Cc1ccccc1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(N-benzyl-3-chloro-4-fluoroanilino)-3-methylbutan-1-ol?
The InChIKey is MOXCUWPJZBYUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFNO/c1-13(2)18(12-22)21(11-14-6-4-3-5-7-14)15-8-9-17(20)16(19)10-15/h3-10,13,18,22H,11-12H2,1-2H3.
What are the key properties of 2-(N-benzyl-3-chloro-4-fluoroanilino)-3-methylbutan-1-ol?
2-(N-benzyl-3-chloro-4-fluoroanilino)-3-methylbutan-1-ol has a molecular weight of 321.82 g/mol, XLogP of 4.50, 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)-3-methylbutan-1-ol is sourced from PubChem (CID 11573330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).