N-[(2-methylthiophen-3-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine

C14H12F5NS — CID 102841738

IUPACN-[(2-methylthiophen-3-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine
SMILESCCNC(c1ccsc1C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H12F5NS/c1-3-20-14(7-4-5-21-6(7)2)8-9(15)11(17)13(19)12(18)10(8)16/h4-5,14,20H,3H2,1-2H3
InChIKeyWFLBWBKABGDENC-UHFFFAOYSA-N
MW321.31 g/mol
LogP4.45
Rot. Bonds4

About N-[(2-methylthiophen-3-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine

N-[(2-methylthiophen-3-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine (PubChem CID 102841738) has the molecular formula C14H12F5NS and a molecular weight of 321.31 g/mol. Its IUPAC name is N-[(2-methylthiophen-3-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-methylthiophen-3-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine
PubChem CID102841738
Molecular FormulaC14H12F5NS
Molecular Weight321.31 g/mol
Exact Mass321.06
IUPAC NameN-[(2-methylthiophen-3-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine
SMILESCCNC(c1ccsc1C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H12F5NS/c1-3-20-14(7-4-5-21-6(7)2)8-9(15)11(17)13(19)12(18)10(8)16/h4-5,14,20H,3H2,1-2H3
InChIKeyWFLBWBKABGDENC-UHFFFAOYSA-N
XLogP4.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 54.45
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

N-[(3-chlorothiophen-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine
CID 80529121
N-[(2-methylthiophen-3-yl)-[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 102840771
N-[(3-fluoro-2-pyridinyl)-(2-methylthiophen-3-yl)methyl]ethanamine
CID 102833538
N-[(4-bromo-3-fluorophenyl)-(2-methylthiophen-3-yl)methyl]ethanamine
CID 102841300
N-[(2-methylthiophen-3-yl)-pyrimidin-5-ylmethyl]ethanamine
CID 102923988
N-[(2,5-dimethylfuran-3-yl)-(2-methylthiophen-3-yl)methyl]ethanamine
CID 102842041
N-[(2-chloro-3-methylphenyl)-(2-methylthiophen-3-yl)methyl]ethanamine
CID 102842157
N-[(2,4-dimethyl-1,3-thiazol-5-yl)-(2-methylthiophen-3-yl)methyl]ethanamine
CID 114033835
N-ethyl-2-methyl-1-(2-methylthiophen-3-yl)propan-1-amine
CID 102831917
N-[[4-bromo-2-(trifluoromethyl)phenyl]-(2-methylthiophen-3-yl)methyl]ethanamine
CID 102832268
N-[(2-methylpyrimidin-4-yl)-(2-methylthiophen-3-yl)methyl]ethanamine
CID 102833612
N-[(2-methyl-4-pyridinyl)-(2-methylthiophen-3-yl)methyl]ethanamine
CID 106756018

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylthiophen-3-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine?
The IUPAC name of N-[(2-methylthiophen-3-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine (CID 102841738) is N-[(2-methylthiophen-3-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(2-methylthiophen-3-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(2-methylthiophen-3-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine is CCNC(c1ccsc1C)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of N-[(2-methylthiophen-3-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine?
The InChIKey is WFLBWBKABGDENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F5NS/c1-3-20-14(7-4-5-21-6(7)2)8-9(15)11(17)13(19)12(18)10(8)16/h4-5,14,20H,3H2,1-2H3.
What are the key properties of N-[(2-methylthiophen-3-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine?
N-[(2-methylthiophen-3-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine has a molecular weight of 321.31 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylthiophen-3-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine is sourced from PubChem (CID 102841738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).