N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-methoxy-N-methylpropanamide

C13H15BrF3NO2 — CID 170331229

IUPACN-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-methoxy-N-methylpropanamide
SMILESCOCCC(=O)N(C)C(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C13H15BrF3NO2/c1-18(11(19)7-8-20-2)12(13(15,16)17)9-3-5-10(14)6-4-9/h3-6,12H,7-8H2,1-2H3
InChIKeyQGEVWKSWLREVDJ-UHFFFAOYSA-N
MW354.17 g/mol
LogP3.55
Rot. Bonds5

About N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-methoxy-N-methylpropanamide

N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-methoxy-N-methylpropanamide (PubChem CID 170331229) has the molecular formula C13H15BrF3NO2 and a molecular weight of 354.17 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-methoxy-N-methylpropanamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-methoxy-N-methylpropanamide
PubChem CID170331229
Molecular FormulaC13H15BrF3NO2
Molecular Weight354.17 g/mol
Exact Mass353.02
IUPAC NameN-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-methoxy-N-methylpropanamide
SMILESCOCCC(=O)N(C)C(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C13H15BrF3NO2/c1-18(11(19)7-8-20-2)12(13(15,16)17)9-3-5-10(14)6-4-9/h3-6,12H,7-8H2,1-2H3
InChIKeyQGEVWKSWLREVDJ-UHFFFAOYSA-N
XLogP3.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(alpha-Cyano-4-bromobenzyl)-N-allyltrifluoroacetamide
CID 9841191
(R)-N-[1-(4-Bromo-phenyl)-ethyl]-2,2,2-trifluoro-acetamide
CID 20684326
N-[(S)-(4-bromophenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
CID 101368632
N-[(4-bromophenyl)methyl]-2,2,2-trifluoro-N-methylacetamide
CID 55139376
N-[1-(4-bromophenyl)ethyl]-2,2,3,3,3-pentafluoropropanamide
CID 108092653
1-[2-(4-Bromophenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 13496916
(R)-N-(1-(4-bromophenyl)ethyl)-2,2,2-trifluoroacetamide
CID 57984669
(S)-N-(1-(4-bromophenyl)propyl)-2,2,2-trifluoroacetamide
CID 58109241
N-[1-(4-bromo-2-fluorophenyl)ethyl]propanamide
CID 58247950
(S)-N-(1-(4-bromophenyl)ethyl)-2,2,2-trifluoroacetamide
CID 58651394
N-[1-(4-bromophenyl)propyl]-2,2,2-trifluoroacetamide
CID 62490453
1-[2-(3-Bromophenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 62647346

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-methoxy-N-methylpropanamide?
The IUPAC name of N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-methoxy-N-methylpropanamide (CID 170331229) is N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-methoxy-N-methylpropanamide.
What is the SMILES notation for N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-methoxy-N-methylpropanamide?
The canonical SMILES for N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-methoxy-N-methylpropanamide is COCCC(=O)N(C)C(c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-methoxy-N-methylpropanamide?
The InChIKey is QGEVWKSWLREVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO2/c1-18(11(19)7-8-20-2)12(13(15,16)17)9-3-5-10(14)6-4-9/h3-6,12H,7-8H2,1-2H3.
What are the key properties of N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-methoxy-N-methylpropanamide?
N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-methoxy-N-methylpropanamide has a molecular weight of 354.17 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-methoxy-N-methylpropanamide is sourced from PubChem (CID 170331229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).