4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)aniline

C13H11F4NS — CID 61229964

IUPAC4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)aniline
SMILESCc1ccsc1CNc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H11F4NS/c1-8-4-5-19-12(8)7-18-9-2-3-11(14)10(6-9)13(15,16)17/h2-6,18H,7H2,1H3
InChIKeyXZLQAFWQLYMCNA-UHFFFAOYSA-N
MW289.30 g/mol
LogP4.83
Rot. Bonds3

About 4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)aniline

4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)aniline (PubChem CID 61229964) has the molecular formula C13H11F4NS and a molecular weight of 289.30 g/mol. Its IUPAC name is 4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)aniline
PubChem CID61229964
Molecular FormulaC13H11F4NS
Molecular Weight289.30 g/mol
Exact Mass289.05
IUPAC Name4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)aniline
SMILESCc1ccsc1CNc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H11F4NS/c1-8-4-5-19-12(8)7-18-9-2-3-11(14)10(6-9)13(15,16)17/h2-6,18H,7H2,1H3
InChIKeyXZLQAFWQLYMCNA-UHFFFAOYSA-N
XLogP4.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline
CID 961610
2-[[4-methyl-3-(trifluoromethyl)anilino]methyl]thiophen-3-amine
CID 66387792
4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine
CID 22486426
N'-[3,4-bis(trifluoromethyl)phenyl]-N-[(3-methylthiophen-2-yl)methyl]propanediamide
CID 20562782
4-fluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-(trifluoromethyl)aniline
CID 107914458
2-chloro-N-[(3-methylthiophen-2-yl)methyl]-6-(trifluoromethyl)aniline
CID 28950688
2-[4-fluoro-3-(trifluoromethyl)anilino]acetonitrile
CID 61229789
[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]phenyl]methanol
CID 115969641
4-fluoro-N-(2-methylsulfonylethyl)-3-(trifluoromethyl)aniline
CID 61230337
N-[2-methyl-5-[(3-methylthiophen-2-yl)methylamino]phenyl]acetamide
CID 43735899
5-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]thiophene-2-carboxylic acid
CID 103243138
2,3,5-trifluoro-N-[(3-methylthiophen-2-yl)methyl]aniline
CID 55119114

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)aniline (CID 61229964) is 4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)aniline is Cc1ccsc1CNc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)aniline?
The InChIKey is XZLQAFWQLYMCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4NS/c1-8-4-5-19-12(8)7-18-9-2-3-11(14)10(6-9)13(15,16)17/h2-6,18H,7H2,1H3.
What are the key properties of 4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)aniline?
4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)aniline has a molecular weight of 289.30 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 61229964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).