3-(difluoromethoxy)-4-methoxy-N-[1-(1,3-thiazol-2-yl)ethyl]aniline

C13H14F2N2O2S — CID 64993739

IUPAC3-(difluoromethoxy)-4-methoxy-N-[1-(1,3-thiazol-2-yl)ethyl]aniline
SMILESCOc1ccc(NC(C)c2nccs2)cc1OC(F)F
InChIInChI=1S/C13H14F2N2O2S/c1-8(12-16-5-6-20-12)17-9-3-4-10(18-2)11(7-9)19-13(14)15/h3-8,13,17H,1-2H3
InChIKeyRPGHKYNSBUIDDY-UHFFFAOYSA-N
MW300.33 g/mol
LogP3.93
Rot. Bonds6

About 3-(difluoromethoxy)-4-methoxy-N-[1-(1,3-thiazol-2-yl)ethyl]aniline

3-(difluoromethoxy)-4-methoxy-N-[1-(1,3-thiazol-2-yl)ethyl]aniline (PubChem CID 64993739) has the molecular formula C13H14F2N2O2S and a molecular weight of 300.33 g/mol. Its IUPAC name is 3-(difluoromethoxy)-4-methoxy-N-[1-(1,3-thiazol-2-yl)ethyl]aniline.

Molecular Properties

Compound Name3-(difluoromethoxy)-4-methoxy-N-[1-(1,3-thiazol-2-yl)ethyl]aniline
PubChem CID64993739
Molecular FormulaC13H14F2N2O2S
Molecular Weight300.33 g/mol
Exact Mass300.07
IUPAC Name3-(difluoromethoxy)-4-methoxy-N-[1-(1,3-thiazol-2-yl)ethyl]aniline
SMILESCOc1ccc(NC(C)c2nccs2)cc1OC(F)F
InChIInChI=1S/C13H14F2N2O2S/c1-8(12-16-5-6-20-12)17-9-3-4-10(18-2)11(7-9)19-13(14)15/h3-8,13,17H,1-2H3
InChIKeyRPGHKYNSBUIDDY-UHFFFAOYSA-N
XLogP3.93
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-4-methoxy-N-[1-(1,3-thiazol-2-yl)ethyl]aniline?
The IUPAC name of 3-(difluoromethoxy)-4-methoxy-N-[1-(1,3-thiazol-2-yl)ethyl]aniline (CID 64993739) is 3-(difluoromethoxy)-4-methoxy-N-[1-(1,3-thiazol-2-yl)ethyl]aniline.
What is the SMILES notation for 3-(difluoromethoxy)-4-methoxy-N-[1-(1,3-thiazol-2-yl)ethyl]aniline?
The canonical SMILES for 3-(difluoromethoxy)-4-methoxy-N-[1-(1,3-thiazol-2-yl)ethyl]aniline is COc1ccc(NC(C)c2nccs2)cc1OC(F)F.
What is the InChIKey of 3-(difluoromethoxy)-4-methoxy-N-[1-(1,3-thiazol-2-yl)ethyl]aniline?
The InChIKey is RPGHKYNSBUIDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O2S/c1-8(12-16-5-6-20-12)17-9-3-4-10(18-2)11(7-9)19-13(14)15/h3-8,13,17H,1-2H3.
What are the key properties of 3-(difluoromethoxy)-4-methoxy-N-[1-(1,3-thiazol-2-yl)ethyl]aniline?
3-(difluoromethoxy)-4-methoxy-N-[1-(1,3-thiazol-2-yl)ethyl]aniline has a molecular weight of 300.33 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-4-methoxy-N-[1-(1,3-thiazol-2-yl)ethyl]aniline is sourced from PubChem (CID 64993739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).