N-methyl-1-(2,3,4,5,6-pentafluorophenyl)-1-thiophen-3-ylmethanamine

C12H8F5NS — CID 104988232

IUPACN-methyl-1-(2,3,4,5,6-pentafluorophenyl)-1-thiophen-3-ylmethanamine
SMILESCNC(c1ccsc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H8F5NS/c1-18-12(5-2-3-19-4-5)6-7(13)9(15)11(17)10(16)8(6)14/h2-4,12,18H,1H3
InChIKeyFKOCOYHYWFQREY-UHFFFAOYSA-N
MW293.26 g/mol
LogP3.75
Rot. Bonds3

About N-methyl-1-(2,3,4,5,6-pentafluorophenyl)-1-thiophen-3-ylmethanamine

N-methyl-1-(2,3,4,5,6-pentafluorophenyl)-1-thiophen-3-ylmethanamine (PubChem CID 104988232) has the molecular formula C12H8F5NS and a molecular weight of 293.26 g/mol. Its IUPAC name is N-methyl-1-(2,3,4,5,6-pentafluorophenyl)-1-thiophen-3-ylmethanamine.

Molecular Properties

Compound NameN-methyl-1-(2,3,4,5,6-pentafluorophenyl)-1-thiophen-3-ylmethanamine
PubChem CID104988232
Molecular FormulaC12H8F5NS
Molecular Weight293.26 g/mol
Exact Mass293.03
IUPAC NameN-methyl-1-(2,3,4,5,6-pentafluorophenyl)-1-thiophen-3-ylmethanamine
SMILESCNC(c1ccsc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H8F5NS/c1-18-12(5-2-3-19-4-5)6-7(13)9(15)11(17)10(16)8(6)14/h2-4,12,18H,1H3
InChIKeyFKOCOYHYWFQREY-UHFFFAOYSA-N
XLogP3.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-difluorophenyl)-N-methyl-1-thiophen-3-ylmethanamine
CID 63990472
N-methyl-1-(2,3,4,5,6-pentafluorophenyl)-1-phenylmethanamine
CID 43607979
(S)-(2,3,4,5,6-pentafluorophenyl)-thiophen-3-ylmethanamine;hydrochloride
CID 171210314
1-(4-chlorophenyl)-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)methanamine
CID 43607978
1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-1-thiophen-3-ylmethanamine
CID 107288767
1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-1-thiophen-3-ylmethanamine
CID 104988381
N-methyl-1-thiophen-3-yl-1-[4-(trifluoromethyl)thiophen-3-yl]methanamine
CID 112745538
(1S)-N-methyl-1-thiophen-3-ylethanamine
CID 92981912
N-methyl-1-(thiadiazol-4-yl)-1-thiophen-3-ylmethanamine
CID 105153904
1-(5-ethylfuran-2-yl)-N-methyl-1-thiophen-3-ylmethanamine
CID 62345338
N-methyl-1-(2-methyl-4-pyridinyl)-1-thiophen-3-ylmethanamine
CID 106755405
1-(3,4-dimethoxyphenyl)-N-methyl-1-thiophen-3-ylmethanamine
CID 43481131

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(2,3,4,5,6-pentafluorophenyl)-1-thiophen-3-ylmethanamine?
The IUPAC name of N-methyl-1-(2,3,4,5,6-pentafluorophenyl)-1-thiophen-3-ylmethanamine (CID 104988232) is N-methyl-1-(2,3,4,5,6-pentafluorophenyl)-1-thiophen-3-ylmethanamine.
What is the SMILES notation for N-methyl-1-(2,3,4,5,6-pentafluorophenyl)-1-thiophen-3-ylmethanamine?
The canonical SMILES for N-methyl-1-(2,3,4,5,6-pentafluorophenyl)-1-thiophen-3-ylmethanamine is CNC(c1ccsc1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of N-methyl-1-(2,3,4,5,6-pentafluorophenyl)-1-thiophen-3-ylmethanamine?
The InChIKey is FKOCOYHYWFQREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F5NS/c1-18-12(5-2-3-19-4-5)6-7(13)9(15)11(17)10(16)8(6)14/h2-4,12,18H,1H3.
What are the key properties of N-methyl-1-(2,3,4,5,6-pentafluorophenyl)-1-thiophen-3-ylmethanamine?
N-methyl-1-(2,3,4,5,6-pentafluorophenyl)-1-thiophen-3-ylmethanamine has a molecular weight of 293.26 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(2,3,4,5,6-pentafluorophenyl)-1-thiophen-3-ylmethanamine is sourced from PubChem (CID 104988232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).