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

C12H10F3NOS — CID 54864229

IUPAC4-(difluoromethoxy)-3-fluoro-N-(thiophen-3-ylmethyl)aniline
SMILESFc1cc(NCc2ccsc2)ccc1OC(F)F
InChIInChI=1S/C12H10F3NOS/c13-10-5-9(1-2-11(10)17-12(14)15)16-6-8-3-4-18-7-8/h1-5,7,12,16H,6H2
InChIKeyXQLLMPVLDXQDKI-UHFFFAOYSA-N
MW273.28 g/mol
LogP4.10
Rot. Bonds5

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

4-(difluoromethoxy)-3-fluoro-N-(thiophen-3-ylmethyl)aniline (PubChem CID 54864229) has the molecular formula C12H10F3NOS and a molecular weight of 273.28 g/mol. Its IUPAC name is 4-(difluoromethoxy)-3-fluoro-N-(thiophen-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-(difluoromethoxy)-3-fluoro-N-(thiophen-3-ylmethyl)aniline
PubChem CID54864229
Molecular FormulaC12H10F3NOS
Molecular Weight273.28 g/mol
Exact Mass273.04
IUPAC Name4-(difluoromethoxy)-3-fluoro-N-(thiophen-3-ylmethyl)aniline
SMILESFc1cc(NCc2ccsc2)ccc1OC(F)F
InChIInChI=1S/C12H10F3NOS/c13-10-5-9(1-2-11(10)17-12(14)15)16-6-8-3-4-18-7-8/h1-5,7,12,16H,6H2
InChIKeyXQLLMPVLDXQDKI-UHFFFAOYSA-N
XLogP4.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 54.10
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-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline
CID 114452668
4-ethyl-3-fluoro-N-(thiophen-3-ylmethyl)aniline
CID 115758186
4-(difluoromethoxy)-N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoroaniline
CID 66415167
4-(difluoromethoxy)-3-fluoro-N-propylaniline
CID 60942479
N-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline
CID 114842079
1-[3-(difluoromethoxy)-4-methoxyphenyl]-N-(thiophen-3-ylmethyl)methanamine
CID 60760352
2-propan-2-yloxy-4-N-(thiophen-3-ylmethyl)benzene-1,4-diamine
CID 83002469
4-(difluoromethoxy)-3-fluoro-N-[(3-methylfuran-2-yl)methyl]aniline
CID 115743230
4-(difluoromethoxy)-3-fluoro-N-octylaniline
CID 63449455
4-(difluoromethylsulfanyl)-N-(thiophen-3-ylmethyl)aniline
CID 43673080
3-chloro-4-methylsulfanyl-N-(thiophen-3-ylmethyl)aniline
CID 115744205
4-(difluoromethoxy)-3-fluoro-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62756507

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-3-fluoro-N-(thiophen-3-ylmethyl)aniline?
The IUPAC name of 4-(difluoromethoxy)-3-fluoro-N-(thiophen-3-ylmethyl)aniline (CID 54864229) is 4-(difluoromethoxy)-3-fluoro-N-(thiophen-3-ylmethyl)aniline.
What is the SMILES notation for 4-(difluoromethoxy)-3-fluoro-N-(thiophen-3-ylmethyl)aniline?
The canonical SMILES for 4-(difluoromethoxy)-3-fluoro-N-(thiophen-3-ylmethyl)aniline is Fc1cc(NCc2ccsc2)ccc1OC(F)F.
What is the InChIKey of 4-(difluoromethoxy)-3-fluoro-N-(thiophen-3-ylmethyl)aniline?
The InChIKey is XQLLMPVLDXQDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NOS/c13-10-5-9(1-2-11(10)17-12(14)15)16-6-8-3-4-18-7-8/h1-5,7,12,16H,6H2.
What are the key properties of 4-(difluoromethoxy)-3-fluoro-N-(thiophen-3-ylmethyl)aniline?
4-(difluoromethoxy)-3-fluoro-N-(thiophen-3-ylmethyl)aniline has a molecular weight of 273.28 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-3-fluoro-N-(thiophen-3-ylmethyl)aniline is sourced from PubChem (CID 54864229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).