4-acetamido-N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide

C18H22BrF3N2O2 — CID 175476410

IUPAC4-acetamido-N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide
SMILESCC(=O)NC1CCC(C(=O)N(C)C(F)(c2ccc(Br)cc2)C(F)F)CC1
InChIInChI=1S/C18H22BrF3N2O2/c1-11(25)23-15-9-3-12(4-10-15)16(26)24(2)18(22,17(20)21)13-5-7-14(19)8-6-13/h5-8,12,15,17H,3-4,9-10H2,1-2H3,(H,23,25)
InChIKeyLMBWSAHAQIPMMX-UHFFFAOYSA-N
MW435.28 g/mol
LogP3.99
Rot. Bonds5

About 4-acetamido-N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide

4-acetamido-N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide (PubChem CID 175476410) has the molecular formula C18H22BrF3N2O2 and a molecular weight of 435.28 g/mol. Its IUPAC name is 4-acetamido-N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-acetamido-N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide
PubChem CID175476410
Molecular FormulaC18H22BrF3N2O2
Molecular Weight435.28 g/mol
Exact Mass434.08
IUPAC Name4-acetamido-N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide
SMILESCC(=O)NC1CCC(C(=O)N(C)C(F)(c2ccc(Br)cc2)C(F)F)CC1
InChIInChI=1S/C18H22BrF3N2O2/c1-11(25)23-15-9-3-12(4-10-15)16(26)24(2)18(22,17(20)21)13-5-7-14(19)8-6-13/h5-8,12,15,17H,3-4,9-10H2,1-2H3,(H,23,25)
InChIKeyLMBWSAHAQIPMMX-UHFFFAOYSA-N
XLogP3.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.28
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of 4-acetamido-N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide (CID 175476410) is 4-acetamido-N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-acetamido-N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for 4-acetamido-N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide is CC(=O)NC1CCC(C(=O)N(C)C(F)(c2ccc(Br)cc2)C(F)F)CC1.
What is the InChIKey of 4-acetamido-N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide?
The InChIKey is LMBWSAHAQIPMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrF3N2O2/c1-11(25)23-15-9-3-12(4-10-15)16(26)24(2)18(22,17(20)21)13-5-7-14(19)8-6-13/h5-8,12,15,17H,3-4,9-10H2,1-2H3,(H,23,25).
What are the key properties of 4-acetamido-N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide?
4-acetamido-N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide has a molecular weight of 435.28 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 175476410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).