2-fluoro-N-[[5-[3-methyl-4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]aniline

C19H15F4NOS — CID 166141110

IUPAC2-fluoro-N-[[5-[3-methyl-4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]aniline
SMILESCc1cc(-c2ccc(CNc3ccccc3F)s2)ccc1OC(F)(F)F
InChIInChI=1S/C19H15F4NOS/c1-12-10-13(6-8-17(12)25-19(21,22)23)18-9-7-14(26-18)11-24-16-5-3-2-4-15(16)20/h2-10,24H,11H2,1H3
InChIKeyLLBRDOANNDYZAT-UHFFFAOYSA-N
MW381.39 g/mol
LogP6.37
Rot. Bonds5

About 2-fluoro-N-[[5-[3-methyl-4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]aniline

2-fluoro-N-[[5-[3-methyl-4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]aniline (PubChem CID 166141110) has the molecular formula C19H15F4NOS and a molecular weight of 381.39 g/mol. Its IUPAC name is 2-fluoro-N-[[5-[3-methyl-4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]aniline.

Molecular Properties

Compound Name2-fluoro-N-[[5-[3-methyl-4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]aniline
PubChem CID166141110
Molecular FormulaC19H15F4NOS
Molecular Weight381.39 g/mol
Exact Mass381.08
IUPAC Name2-fluoro-N-[[5-[3-methyl-4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]aniline
SMILESCc1cc(-c2ccc(CNc3ccccc3F)s2)ccc1OC(F)(F)F
InChIInChI=1S/C19H15F4NOS/c1-12-10-13(6-8-17(12)25-19(21,22)23)18-9-7-14(26-18)11-24-16-5-3-2-4-15(16)20/h2-10,24H,11H2,1H3
InChIKeyLLBRDOANNDYZAT-UHFFFAOYSA-N
XLogP6.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.39
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[5-[3-methyl-4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]aniline?
The IUPAC name of 2-fluoro-N-[[5-[3-methyl-4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]aniline (CID 166141110) is 2-fluoro-N-[[5-[3-methyl-4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]aniline.
What is the SMILES notation for 2-fluoro-N-[[5-[3-methyl-4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]aniline?
The canonical SMILES for 2-fluoro-N-[[5-[3-methyl-4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]aniline is Cc1cc(-c2ccc(CNc3ccccc3F)s2)ccc1OC(F)(F)F.
What is the InChIKey of 2-fluoro-N-[[5-[3-methyl-4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]aniline?
The InChIKey is LLBRDOANNDYZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4NOS/c1-12-10-13(6-8-17(12)25-19(21,22)23)18-9-7-14(26-18)11-24-16-5-3-2-4-15(16)20/h2-10,24H,11H2,1H3.
What are the key properties of 2-fluoro-N-[[5-[3-methyl-4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]aniline?
2-fluoro-N-[[5-[3-methyl-4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]aniline has a molecular weight of 381.39 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[5-[3-methyl-4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]aniline is sourced from PubChem (CID 166141110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).