1-acetyl-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylazetidine-3-carboxamide

C15H16BrF3N2O2 — CID 163259867

IUPAC1-acetyl-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylazetidine-3-carboxamide
SMILESCC(=O)N1CC(C(=O)N(C)[C@@H](c2ccc(Br)cc2)C(F)(F)F)C1
InChIInChI=1S/C15H16BrF3N2O2/c1-9(22)21-7-11(8-21)14(23)20(2)13(15(17,18)19)10-3-5-12(16)6-4-10/h3-6,11,13H,7-8H2,1-2H3/t13-/m0/s1
InChIKeyZQFMSVDVHKMUDM-ZDUSSCGKSA-N
MW393.20 g/mol
LogP2.99
Rot. Bonds3

About 1-acetyl-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylazetidine-3-carboxamide

1-acetyl-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylazetidine-3-carboxamide (PubChem CID 163259867) has the molecular formula C15H16BrF3N2O2 and a molecular weight of 393.20 g/mol. Its IUPAC name is 1-acetyl-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylazetidine-3-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylazetidine-3-carboxamide
PubChem CID163259867
Molecular FormulaC15H16BrF3N2O2
Molecular Weight393.20 g/mol
Exact Mass392.03
IUPAC Name1-acetyl-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylazetidine-3-carboxamide
SMILESCC(=O)N1CC(C(=O)N(C)[C@@H](c2ccc(Br)cc2)C(F)(F)F)C1
InChIInChI=1S/C15H16BrF3N2O2/c1-9(22)21-7-11(8-21)14(23)20(2)13(15(17,18)19)10-3-5-12(16)6-4-10/h3-6,11,13H,7-8H2,1-2H3/t13-/m0/s1
InChIKeyZQFMSVDVHKMUDM-ZDUSSCGKSA-N
XLogP2.99
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.20
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylazetidine-3-carboxamide?
The IUPAC name of 1-acetyl-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylazetidine-3-carboxamide (CID 163259867) is 1-acetyl-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylazetidine-3-carboxamide.
What is the SMILES notation for 1-acetyl-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylazetidine-3-carboxamide?
The canonical SMILES for 1-acetyl-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylazetidine-3-carboxamide is CC(=O)N1CC(C(=O)N(C)[C@@H](c2ccc(Br)cc2)C(F)(F)F)C1.
What is the InChIKey of 1-acetyl-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylazetidine-3-carboxamide?
The InChIKey is ZQFMSVDVHKMUDM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16BrF3N2O2/c1-9(22)21-7-11(8-21)14(23)20(2)13(15(17,18)19)10-3-5-12(16)6-4-10/h3-6,11,13H,7-8H2,1-2H3/t13-/m0/s1.
What are the key properties of 1-acetyl-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylazetidine-3-carboxamide?
1-acetyl-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylazetidine-3-carboxamide has a molecular weight of 393.20 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylazetidine-3-carboxamide is sourced from PubChem (CID 163259867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).