4-methoxy-N-[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]aniline

C13H12F3NOS — CID 134967177

IUPAC4-methoxy-N-[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]aniline
SMILESCOc1ccc(N[C@@H](c2cccs2)C(F)(F)F)cc1
InChIInChI=1S/C13H12F3NOS/c1-18-10-6-4-9(5-7-10)17-12(13(14,15)16)11-3-2-8-19-11/h2-8,12,17H,1H3/t12-/m0/s1
InChIKeyMZMHYOUVMCGAKR-LBPRGKRZSA-N
MW287.31 g/mol
LogP4.47
Rot. Bonds4

About 4-methoxy-N-[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]aniline

4-methoxy-N-[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]aniline (PubChem CID 134967177) has the molecular formula C13H12F3NOS and a molecular weight of 287.31 g/mol. Its IUPAC name is 4-methoxy-N-[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]aniline.

Molecular Properties

Compound Name4-methoxy-N-[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]aniline
PubChem CID134967177
Molecular FormulaC13H12F3NOS
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Name4-methoxy-N-[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]aniline
SMILESCOc1ccc(N[C@@H](c2cccs2)C(F)(F)F)cc1
InChIInChI=1S/C13H12F3NOS/c1-18-10-6-4-9(5-7-10)17-12(13(14,15)16)11-3-2-8-19-11/h2-8,12,17H,1H3/t12-/m0/s1
InChIKeyMZMHYOUVMCGAKR-LBPRGKRZSA-N
XLogP4.47
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 ≤ 54.47
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

(4-Methoxy-phenyl)-thiophen-3-ylmethyl-amine
CID 3148504
4-[(Thiophen-2-ylmethyl)-amino]-phenol
CID 769669
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CID 4598535
1-(4-Methoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 738881
(4-Methoxyphenyl)[(5-nitro-2-thienyl)methyl]amine
CID 783828
N-(4-ethoxyphenyl)-N'-[1-(2-thienyl)ethyl]thiourea
CID 2911144
N'-(4-methoxyphenyl)-N-(3-pyrrolidin-1-ylpropyl)-N-(thien-2-ylmethyl)thiourea
CID 4535571
N-(3-azepan-1-ylpropyl)-N'-(4-methoxyphenyl)-N-(thien-2-ylmethyl)thiourea
CID 16189433
N-(1-(4-(4-methoxyphenyl)piperazin-1-yl)-1-(thiophen-2-yl)propan-2-yl)methanesulfonamide
CID 16194626
2-[(Thiophen-2-ylmethyl)-amino]-N-(4-trifluoromethoxy-phenyl)-acetamide
CID 24761086
4-methoxy-N-[[5-[(4-methoxyanilino)methyl]thiophen-2-yl]methyl]aniline
CID 155520891
N-methyl-N-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-2-thiophen-2-ylacetamide
CID 8934226

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]aniline?
The IUPAC name of 4-methoxy-N-[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]aniline (CID 134967177) is 4-methoxy-N-[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]aniline.
What is the SMILES notation for 4-methoxy-N-[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]aniline?
The canonical SMILES for 4-methoxy-N-[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]aniline is COc1ccc(N[C@@H](c2cccs2)C(F)(F)F)cc1.
What is the InChIKey of 4-methoxy-N-[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]aniline?
The InChIKey is MZMHYOUVMCGAKR-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H12F3NOS/c1-18-10-6-4-9(5-7-10)17-12(13(14,15)16)11-3-2-8-19-11/h2-8,12,17H,1H3/t12-/m0/s1.
What are the key properties of 4-methoxy-N-[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]aniline?
4-methoxy-N-[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]aniline has a molecular weight of 287.31 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]aniline is sourced from PubChem (CID 134967177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).