N-(1-thiophen-3-ylethyl)-4-(trifluoromethoxy)aniline

C13H12F3NOS — CID 55032953

IUPACN-(1-thiophen-3-ylethyl)-4-(trifluoromethoxy)aniline
SMILESCC(Nc1ccc(OC(F)(F)F)cc1)c1ccsc1
InChIInChI=1S/C13H12F3NOS/c1-9(10-6-7-19-8-10)17-11-2-4-12(5-3-11)18-13(14,15)16/h2-9,17H,1H3
InChIKeyMKQFNJDCSGXPNX-UHFFFAOYSA-N
MW287.31 g/mol
LogP4.82
Rot. Bonds4

About N-(1-thiophen-3-ylethyl)-4-(trifluoromethoxy)aniline

N-(1-thiophen-3-ylethyl)-4-(trifluoromethoxy)aniline (PubChem CID 55032953) has the molecular formula C13H12F3NOS and a molecular weight of 287.31 g/mol. Its IUPAC name is N-(1-thiophen-3-ylethyl)-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-(1-thiophen-3-ylethyl)-4-(trifluoromethoxy)aniline
PubChem CID55032953
Molecular FormulaC13H12F3NOS
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC NameN-(1-thiophen-3-ylethyl)-4-(trifluoromethoxy)aniline
SMILESCC(Nc1ccc(OC(F)(F)F)cc1)c1ccsc1
InChIInChI=1S/C13H12F3NOS/c1-9(10-6-7-19-8-10)17-11-2-4-12(5-3-11)18-13(14,15)16/h2-9,17H,1H3
InChIKeyMKQFNJDCSGXPNX-UHFFFAOYSA-N
XLogP4.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-bromothiophen-2-yl)ethyl]-4-(trifluoromethoxy)aniline
CID 107353846
N-(1-thiophen-3-ylethyl)aniline
CID 62090283
4-bromo-N-(1-thiophen-3-ylethyl)-3-(trifluoromethyl)aniline
CID 63426220
N-methyl-1-thiophen-3-yl-2-[4-(trifluoromethoxy)phenyl]ethanamine
CID 62601116
N-(1-thiophen-3-ylethyl)pyrimidin-5-amine
CID 107588181
N-(2-methoxy-2-thiophen-3-ylethyl)-N'-[4-(trifluoromethoxy)phenyl]oxamide
CID 90584171
N-[1-(furan-2-yl)ethyl]-4-(trifluoromethoxy)aniline
CID 43193128
4-(1-thiophen-3-ylethylamino)-2-(trifluoromethyl)benzonitrile
CID 62844579
2-methyl-3-[4-(trifluoromethoxy)anilino]butan-2-ol
CID 65333064
N-(3-methylpentan-2-yl)-4-(trifluoromethoxy)aniline
CID 43095630
3,5-dichloro-4-fluoro-N-(1-thiophen-3-ylethyl)aniline
CID 107572860
N-[1-(5-fluoro-2-pyridinyl)ethyl]-4-(trifluoromethoxy)aniline
CID 83118814

Frequently Asked Questions

What is the IUPAC name of N-(1-thiophen-3-ylethyl)-4-(trifluoromethoxy)aniline?
The IUPAC name of N-(1-thiophen-3-ylethyl)-4-(trifluoromethoxy)aniline (CID 55032953) is N-(1-thiophen-3-ylethyl)-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-(1-thiophen-3-ylethyl)-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-(1-thiophen-3-ylethyl)-4-(trifluoromethoxy)aniline is CC(Nc1ccc(OC(F)(F)F)cc1)c1ccsc1.
What is the InChIKey of N-(1-thiophen-3-ylethyl)-4-(trifluoromethoxy)aniline?
The InChIKey is MKQFNJDCSGXPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NOS/c1-9(10-6-7-19-8-10)17-11-2-4-12(5-3-11)18-13(14,15)16/h2-9,17H,1H3.
What are the key properties of N-(1-thiophen-3-ylethyl)-4-(trifluoromethoxy)aniline?
N-(1-thiophen-3-ylethyl)-4-(trifluoromethoxy)aniline has a molecular weight of 287.31 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-thiophen-3-ylethyl)-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 55032953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).