N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylthian-1-ium-4-carboxamide

C15H18BrF3NOS+ — CID 176658829

IUPACN-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylthian-1-ium-4-carboxamide
SMILESCN(C(=O)C1CC[SH+]CC1)C(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C15H17BrF3NOS/c1-20(14(21)11-6-8-22-9-7-11)13(15(17,18)19)10-2-4-12(16)5-3-10/h2-5,11,13H,6-9H2,1H3/p+1
InChIKeyNUHBNQSDKUQOTK-UHFFFAOYSA-O
MW397.28 g/mol
LogP3.74
Rot. Bonds3

About N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylthian-1-ium-4-carboxamide

N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylthian-1-ium-4-carboxamide (PubChem CID 176658829) has the molecular formula C15H18BrF3NOS+ and a molecular weight of 397.28 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylthian-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylthian-1-ium-4-carboxamide
PubChem CID176658829
Molecular FormulaC15H18BrF3NOS+
Molecular Weight397.28 g/mol
Exact Mass396.02
IUPAC NameN-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylthian-1-ium-4-carboxamide
SMILESCN(C(=O)C1CC[SH+]CC1)C(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C15H17BrF3NOS/c1-20(14(21)11-6-8-22-9-7-11)13(15(17,18)19)10-2-4-12(16)5-3-10/h2-5,11,13H,6-9H2,1H3/p+1
InChIKeyNUHBNQSDKUQOTK-UHFFFAOYSA-O
XLogP3.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-1-imino-N-methyl-1-oxothiane-4-carboxamide
CID 169088297
3-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylic acid
CID 170551189
N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylcyclohexane-1-carboxamide
CID 163260581
N-[1-(4-bromophenyl)ethyl]-N-methylcyclopropanecarboxamide
CID 163259808
N-methyl-1,1-dioxo-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]thiane-4-carboxamide
CID 167302642
N-[1-(4-bromophenyl)-2-deuterioethyl]-N-methylcyclopropanecarboxamide
CID 175947885
1-(4-bromophenyl)-2,2,2-trifluoro-N,N-dimethylethanamine
CID 116914319
N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide
CID 175476429
[1-(4-bromophenyl)-2,2-dimethylpropyl]-methylcarbamic acid
CID 67120690
N-[(1S)-1-[4-(2,3-dihydro-1H-inden-2-ylamino)phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide
CID 170331152
N-[(1S)-1-[4-(2,3-dihydro-1H-inden-2-ylamino)phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
CID 170576065
N-[1-[4-[(1,3-dimethyl-2,3-dihydro-1H-inden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
CID 170331318

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylthian-1-ium-4-carboxamide?
The IUPAC name of N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylthian-1-ium-4-carboxamide (CID 176658829) is N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylthian-1-ium-4-carboxamide.
What is the SMILES notation for N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylthian-1-ium-4-carboxamide?
The canonical SMILES for N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylthian-1-ium-4-carboxamide is CN(C(=O)C1CC[SH+]CC1)C(c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylthian-1-ium-4-carboxamide?
The InChIKey is NUHBNQSDKUQOTK-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17BrF3NOS/c1-20(14(21)11-6-8-22-9-7-11)13(15(17,18)19)10-2-4-12(16)5-3-10/h2-5,11,13H,6-9H2,1H3/p+1.
What are the key properties of N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylthian-1-ium-4-carboxamide?
N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylthian-1-ium-4-carboxamide has a molecular weight of 397.28 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylthian-1-ium-4-carboxamide is sourced from PubChem (CID 176658829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).