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

C15H17BrF3NOS — CID 175476429

IUPACN-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide
SMILESCN(C(=O)C1CCSCC1)C(F)(c1ccc(Br)cc1)C(F)F
InChIInChI=1S/C15H17BrF3NOS/c1-20(13(21)10-6-8-22-9-7-10)15(19,14(17)18)11-2-4-12(16)5-3-11/h2-5,10,14H,6-9H2,1H3
InChIKeyIPSKLWOPEZZIAE-UHFFFAOYSA-N
MW396.27 g/mol
LogP4.44
Rot. Bonds4

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

N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide (PubChem CID 175476429) has the molecular formula C15H17BrF3NOS and a molecular weight of 396.27 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide
PubChem CID175476429
Molecular FormulaC15H17BrF3NOS
Molecular Weight396.27 g/mol
Exact Mass395.02
IUPAC NameN-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide
SMILESCN(C(=O)C1CCSCC1)C(F)(c1ccc(Br)cc1)C(F)F
InChIInChI=1S/C15H17BrF3NOS/c1-20(13(21)10-6-8-22-9-7-10)15(19,14(17)18)11-2-4-12(16)5-3-11/h2-5,10,14H,6-9H2,1H3
InChIKeyIPSKLWOPEZZIAE-UHFFFAOYSA-N
XLogP4.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylthian-1-ium-4-carboxamide
CID 176658829
N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-1-imino-N-methyl-1-oxothiane-4-carboxamide
CID 169088297
N-[2-(4-bromophenyl)propan-2-yl]thian-4-amine
CID 43740869
4-amino-N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]cyclohexane-1-carboxamide;hydrochloride
CID 175476430
N-[1-(4-bromophenyl)ethyl]-N-methylcyclopropanecarboxamide
CID 163259808
N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylcyclohexane-1-carboxamide
CID 163260581
4-[(4-bromophenyl)-fluoromethyl]thiane
CID 115052569
3-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylic acid
CID 170551189
N-[1-(4-bromophenyl)-2-deuterioethyl]-N-methylcyclopropanecarboxamide
CID 175947885
N-[2-(4-bromophenyl)propan-2-yl]-2,2,3,3-tetrafluoropropanamide
CID 103732827
[4-[[1-(4-bromophenyl)-1,2,2-trifluoroethyl]carbamoyl]cyclohexyl]methylcarbamic acid
CID 175476390
(2R)-2-(4-bromophenyl)-1-[4-(dimethylamino)piperidin-1-yl]propan-1-one
CID 124567680

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide?
The IUPAC name of N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide (CID 175476429) is N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide.
What is the SMILES notation for N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide?
The canonical SMILES for N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide is CN(C(=O)C1CCSCC1)C(F)(c1ccc(Br)cc1)C(F)F.
What is the InChIKey of N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide?
The InChIKey is IPSKLWOPEZZIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrF3NOS/c1-20(13(21)10-6-8-22-9-7-10)15(19,14(17)18)11-2-4-12(16)5-3-11/h2-5,10,14H,6-9H2,1H3.
What are the key properties of N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide?
N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide has a molecular weight of 396.27 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide is sourced from PubChem (CID 175476429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).