1-(2-chloro-4-methylphenyl)-2-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]ethanone

C17H23ClFNO — CID 167549563

IUPAC1-(2-chloro-4-methylphenyl)-2-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]ethanone
SMILESCc1ccc(C(=O)C[C@@H]2CCN(C(C)C)C[C@@H]2F)c(Cl)c1
InChIInChI=1S/C17H23ClFNO/c1-11(2)20-7-6-13(16(19)10-20)9-17(21)14-5-4-12(3)8-15(14)18/h4-5,8,11,13,16H,6-7,9-10H2,1-3H3/t13-,16-/m0/s1
InChIKeyNXIJAXSEQIBJHX-BBRMVZONSA-N
MW311.83 g/mol
LogP4.29
Rot. Bonds4

About 1-(2-chloro-4-methylphenyl)-2-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]ethanone

1-(2-chloro-4-methylphenyl)-2-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]ethanone (PubChem CID 167549563) has the molecular formula C17H23ClFNO and a molecular weight of 311.83 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-2-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-2-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]ethanone
PubChem CID167549563
Molecular FormulaC17H23ClFNO
Molecular Weight311.83 g/mol
Exact Mass311.15
IUPAC Name1-(2-chloro-4-methylphenyl)-2-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]ethanone
SMILESCc1ccc(C(=O)C[C@@H]2CCN(C(C)C)C[C@@H]2F)c(Cl)c1
InChIInChI=1S/C17H23ClFNO/c1-11(2)20-7-6-13(16(19)10-20)9-17(21)14-5-4-12(3)8-15(14)18/h4-5,8,11,13,16H,6-7,9-10H2,1-3H3/t13-,16-/m0/s1
InChIKeyNXIJAXSEQIBJHX-BBRMVZONSA-N
XLogP4.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.83
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-2-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]ethanone?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-2-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]ethanone (CID 167549563) is 1-(2-chloro-4-methylphenyl)-2-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]ethanone.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-2-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]ethanone?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-2-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]ethanone is Cc1ccc(C(=O)C[C@@H]2CCN(C(C)C)C[C@@H]2F)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-2-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]ethanone?
The InChIKey is NXIJAXSEQIBJHX-BBRMVZONSA-N. The full InChI is InChI=1S/C17H23ClFNO/c1-11(2)20-7-6-13(16(19)10-20)9-17(21)14-5-4-12(3)8-15(14)18/h4-5,8,11,13,16H,6-7,9-10H2,1-3H3/t13-,16-/m0/s1.
What are the key properties of 1-(2-chloro-4-methylphenyl)-2-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]ethanone?
1-(2-chloro-4-methylphenyl)-2-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]ethanone has a molecular weight of 311.83 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-2-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]ethanone is sourced from PubChem (CID 167549563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).