2-[4-(2-chloro-4-fluoroanilino)piperidin-1-yl]-N,N-dimethylacetamide

C15H21ClFN3O — CID 43773958

IUPAC2-[4-(2-chloro-4-fluoroanilino)piperidin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCC(Nc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C15H21ClFN3O/c1-19(2)15(21)10-20-7-5-12(6-8-20)18-14-4-3-11(17)9-13(14)16/h3-4,9,12,18H,5-8,10H2,1-2H3
InChIKeyBRRIQGBXYRLLPK-UHFFFAOYSA-N
MW313.80 g/mol
LogP2.44
Rot. Bonds4

About 2-[4-(2-chloro-4-fluoroanilino)piperidin-1-yl]-N,N-dimethylacetamide

2-[4-(2-chloro-4-fluoroanilino)piperidin-1-yl]-N,N-dimethylacetamide (PubChem CID 43773958) has the molecular formula C15H21ClFN3O and a molecular weight of 313.80 g/mol. Its IUPAC name is 2-[4-(2-chloro-4-fluoroanilino)piperidin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-(2-chloro-4-fluoroanilino)piperidin-1-yl]-N,N-dimethylacetamide
PubChem CID43773958
Molecular FormulaC15H21ClFN3O
Molecular Weight313.80 g/mol
Exact Mass313.14
IUPAC Name2-[4-(2-chloro-4-fluoroanilino)piperidin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCC(Nc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C15H21ClFN3O/c1-19(2)15(21)10-20-7-5-12(6-8-20)18-14-4-3-11(17)9-13(14)16/h3-4,9,12,18H,5-8,10H2,1-2H3
InChIKeyBRRIQGBXYRLLPK-UHFFFAOYSA-N
XLogP2.44
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.80
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloro-4-fluoroanilino)piperidin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-(2-chloro-4-fluoroanilino)piperidin-1-yl]-N,N-dimethylacetamide (CID 43773958) is 2-[4-(2-chloro-4-fluoroanilino)piperidin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-(2-chloro-4-fluoroanilino)piperidin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-(2-chloro-4-fluoroanilino)piperidin-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1CCC(Nc2ccc(F)cc2Cl)CC1.
What is the InChIKey of 2-[4-(2-chloro-4-fluoroanilino)piperidin-1-yl]-N,N-dimethylacetamide?
The InChIKey is BRRIQGBXYRLLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFN3O/c1-19(2)15(21)10-20-7-5-12(6-8-20)18-14-4-3-11(17)9-13(14)16/h3-4,9,12,18H,5-8,10H2,1-2H3.
What are the key properties of 2-[4-(2-chloro-4-fluoroanilino)piperidin-1-yl]-N,N-dimethylacetamide?
2-[4-(2-chloro-4-fluoroanilino)piperidin-1-yl]-N,N-dimethylacetamide has a molecular weight of 313.80 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloro-4-fluoroanilino)piperidin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 43773958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).