2,3,5-trifluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline

C13H12F3NS — CID 55119065

IUPAC2,3,5-trifluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
SMILESCc1ccc(C(C)Nc2cc(F)cc(F)c2F)s1
InChIInChI=1S/C13H12F3NS/c1-7-3-4-12(18-7)8(2)17-11-6-9(14)5-10(15)13(11)16/h3-6,8,17H,1-2H3
InChIKeyISIFIQNYVALVGT-UHFFFAOYSA-N
MW271.31 g/mol
LogP4.65
Rot. Bonds3

About 2,3,5-trifluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline

2,3,5-trifluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline (PubChem CID 55119065) has the molecular formula C13H12F3NS and a molecular weight of 271.31 g/mol. Its IUPAC name is 2,3,5-trifluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline.

Molecular Properties

Compound Name2,3,5-trifluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
PubChem CID55119065
Molecular FormulaC13H12F3NS
Molecular Weight271.31 g/mol
Exact Mass271.06
IUPAC Name2,3,5-trifluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
SMILESCc1ccc(C(C)Nc2cc(F)cc(F)c2F)s1
InChIInChI=1S/C13H12F3NS/c1-7-3-4-12(18-7)8(2)17-11-6-9(14)5-10(15)13(11)16/h3-6,8,17H,1-2H3
InChIKeyISIFIQNYVALVGT-UHFFFAOYSA-N
XLogP4.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2,5-difluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
CID 107609300
2-bromo-4-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
CID 43119334
4-bromo-5-fluoro-2-N-[1-(5-methylthiophen-2-yl)ethyl]benzene-1,2-diamine
CID 116735659
4-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
CID 43194697
2,6-difluoro-3-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
CID 82818453
4-fluoro-5-iodo-2-N-[1-(5-methylthiophen-2-yl)ethyl]benzene-1,2-diamine
CID 66101858
2,4-difluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-6-nitroaniline
CID 81310580
N-[1-(2,4-difluorophenyl)ethyl]-2,3,5-trifluoroaniline
CID 62810510
4-fluoro-3-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
CID 62810732
3-fluoro-4-[1-(5-methylthiophen-2-yl)ethylamino]benzoic acid
CID 55108031
4-chloro-2-N-[1-(5-methylthiophen-2-yl)ethyl]benzene-1,2-diamine
CID 115468753
2,3-difluoro-4-[1-(5-methylthiophen-2-yl)ethylamino]benzenecarbothioamide
CID 107934687

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trifluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline?
The IUPAC name of 2,3,5-trifluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline (CID 55119065) is 2,3,5-trifluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline.
What is the SMILES notation for 2,3,5-trifluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline?
The canonical SMILES for 2,3,5-trifluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline is Cc1ccc(C(C)Nc2cc(F)cc(F)c2F)s1.
What is the InChIKey of 2,3,5-trifluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline?
The InChIKey is ISIFIQNYVALVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NS/c1-7-3-4-12(18-7)8(2)17-11-6-9(14)5-10(15)13(11)16/h3-6,8,17H,1-2H3.
What are the key properties of 2,3,5-trifluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline?
2,3,5-trifluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline has a molecular weight of 271.31 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trifluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline is sourced from PubChem (CID 55119065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).