3-(difluoromethyl)-4-(thiophen-2-ylmethoxy)aniline

C12H11F2NOS — CID 63734131

IUPAC3-(difluoromethyl)-4-(thiophen-2-ylmethoxy)aniline
SMILESNc1ccc(OCc2cccs2)c(C(F)F)c1
InChIInChI=1S/C12H11F2NOS/c13-12(14)10-6-8(15)3-4-11(10)16-7-9-2-1-5-17-9/h1-6,12H,7,15H2
InChIKeyMLKPISGESBNOSJ-UHFFFAOYSA-N
MW255.29 g/mol
LogP3.85
Rot. Bonds4

About 3-(difluoromethyl)-4-(thiophen-2-ylmethoxy)aniline

3-(difluoromethyl)-4-(thiophen-2-ylmethoxy)aniline (PubChem CID 63734131) has the molecular formula C12H11F2NOS and a molecular weight of 255.29 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-(thiophen-2-ylmethoxy)aniline.

Molecular Properties

Compound Name3-(difluoromethyl)-4-(thiophen-2-ylmethoxy)aniline
PubChem CID63734131
Molecular FormulaC12H11F2NOS
Molecular Weight255.29 g/mol
Exact Mass255.05
IUPAC Name3-(difluoromethyl)-4-(thiophen-2-ylmethoxy)aniline
SMILESNc1ccc(OCc2cccs2)c(C(F)F)c1
InChIInChI=1S/C12H11F2NOS/c13-12(14)10-6-8(15)3-4-11(10)16-7-9-2-1-5-17-9/h1-6,12H,7,15H2
InChIKeyMLKPISGESBNOSJ-UHFFFAOYSA-N
XLogP3.85
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-methyl-2-(thiophen-2-ylmethoxy)benzenesulfonamide
CID 103287806
2-(difluoromethyl)-1-N-methyl-1-N-(2-thiophen-2-ylethyl)benzene-1,4-diamine
CID 79476283
(1S)-1-[2-(thiophen-2-ylmethoxy)phenyl]propan-1-amine
CID 78932960
4-(cyclohexylmethoxy)-3-(difluoromethyl)aniline
CID 63734479
(1S)-1-[5-bromo-2-(thiophen-2-ylmethoxy)phenyl]ethanol
CID 55189544
3-(difluoromethyl)-4-(4,4,4-trifluorobutoxy)aniline
CID 82787858
3-fluoro-5-(thiophen-2-ylmethoxy)aniline
CID 80751724
5-bromo-4-fluoro-2-(thiophen-2-ylmethoxy)aniline
CID 66110973
(1S)-1-[3-methyl-4-(thiophen-2-ylmethoxy)phenyl]ethanamine
CID 113386918
3-(difluoromethyl)-4-[2-(dimethylamino)-2-methylpropoxy]aniline
CID 79679193
1-[3-bromo-4-(thiophen-2-ylmethoxy)phenyl]ethanamine
CID 62911577
3-(difluoromethyl)-4-(2-pyridin-2-ylethoxy)aniline
CID 63734475

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-(thiophen-2-ylmethoxy)aniline?
The IUPAC name of 3-(difluoromethyl)-4-(thiophen-2-ylmethoxy)aniline (CID 63734131) is 3-(difluoromethyl)-4-(thiophen-2-ylmethoxy)aniline.
What is the SMILES notation for 3-(difluoromethyl)-4-(thiophen-2-ylmethoxy)aniline?
The canonical SMILES for 3-(difluoromethyl)-4-(thiophen-2-ylmethoxy)aniline is Nc1ccc(OCc2cccs2)c(C(F)F)c1.
What is the InChIKey of 3-(difluoromethyl)-4-(thiophen-2-ylmethoxy)aniline?
The InChIKey is MLKPISGESBNOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NOS/c13-12(14)10-6-8(15)3-4-11(10)16-7-9-2-1-5-17-9/h1-6,12H,7,15H2.
What are the key properties of 3-(difluoromethyl)-4-(thiophen-2-ylmethoxy)aniline?
3-(difluoromethyl)-4-(thiophen-2-ylmethoxy)aniline has a molecular weight of 255.29 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-(thiophen-2-ylmethoxy)aniline is sourced from PubChem (CID 63734131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).