3-(difluoromethoxy)-4-methoxy-N-(thiophen-3-ylmethyl)aniline

C13H13F2NO2S — CID 43731336

IUPAC3-(difluoromethoxy)-4-methoxy-N-(thiophen-3-ylmethyl)aniline
SMILESCOc1ccc(NCc2ccsc2)cc1OC(F)F
InChIInChI=1S/C13H13F2NO2S/c1-17-11-3-2-10(6-12(11)18-13(14)15)16-7-9-4-5-19-8-9/h2-6,8,13,16H,7H2,1H3
InChIKeyATSQNZBBVGMBEA-UHFFFAOYSA-N
MW285.31 g/mol
LogP3.97
Rot. Bonds6

About 3-(difluoromethoxy)-4-methoxy-N-(thiophen-3-ylmethyl)aniline

3-(difluoromethoxy)-4-methoxy-N-(thiophen-3-ylmethyl)aniline (PubChem CID 43731336) has the molecular formula C13H13F2NO2S and a molecular weight of 285.31 g/mol. Its IUPAC name is 3-(difluoromethoxy)-4-methoxy-N-(thiophen-3-ylmethyl)aniline.

Molecular Properties

Compound Name3-(difluoromethoxy)-4-methoxy-N-(thiophen-3-ylmethyl)aniline
PubChem CID43731336
Molecular FormulaC13H13F2NO2S
Molecular Weight285.31 g/mol
Exact Mass285.06
IUPAC Name3-(difluoromethoxy)-4-methoxy-N-(thiophen-3-ylmethyl)aniline
SMILESCOc1ccc(NCc2ccsc2)cc1OC(F)F
InChIInChI=1S/C13H13F2NO2S/c1-17-11-3-2-10(6-12(11)18-13(14)15)16-7-9-4-5-19-8-9/h2-6,8,13,16H,7H2,1H3
InChIKeyATSQNZBBVGMBEA-UHFFFAOYSA-N
XLogP3.97
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
N-(3,4-dimethoxyphenyl)-5-methylthiophene-3-carboxamide
CID 1247262
1-(3,4-Dimethoxyphenyl)-3-(thiophen-2-yl)urea
CID 3242733
N-(thien-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine hydrochloride
CID 15945345
N-(3,4-dimethoxyphenyl)-N'-(2-thienylmethyl)thiourea
CID 971756
4-methoxy-N-(thiophen-2-ylmethyl)aniline
CID 843063
3,4-Dimethoxy-N-((5-nitrothiophen-2-yl)methyl)aniline
CID 784311
[(1R)-1-[[2-(3,4-dimethoxy-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid
CID 140880318
N-((thiophen-2-yl)methyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 2534992
2-Thiophenecarbothioamide, N-(4-methoxy-3-(2-propenyloxy)phenyl)-3-methyl-
CID 3000946
4-methoxy-N-(1-thiophen-3-ylethyl)aniline
CID 44435952
3,4-dimethoxy-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 783764

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-4-methoxy-N-(thiophen-3-ylmethyl)aniline?
The IUPAC name of 3-(difluoromethoxy)-4-methoxy-N-(thiophen-3-ylmethyl)aniline (CID 43731336) is 3-(difluoromethoxy)-4-methoxy-N-(thiophen-3-ylmethyl)aniline.
What is the SMILES notation for 3-(difluoromethoxy)-4-methoxy-N-(thiophen-3-ylmethyl)aniline?
The canonical SMILES for 3-(difluoromethoxy)-4-methoxy-N-(thiophen-3-ylmethyl)aniline is COc1ccc(NCc2ccsc2)cc1OC(F)F.
What is the InChIKey of 3-(difluoromethoxy)-4-methoxy-N-(thiophen-3-ylmethyl)aniline?
The InChIKey is ATSQNZBBVGMBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO2S/c1-17-11-3-2-10(6-12(11)18-13(14)15)16-7-9-4-5-19-8-9/h2-6,8,13,16H,7H2,1H3.
What are the key properties of 3-(difluoromethoxy)-4-methoxy-N-(thiophen-3-ylmethyl)aniline?
3-(difluoromethoxy)-4-methoxy-N-(thiophen-3-ylmethyl)aniline has a molecular weight of 285.31 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-4-methoxy-N-(thiophen-3-ylmethyl)aniline is sourced from PubChem (CID 43731336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).