3,5-dichloro-4-(difluoromethoxy)-N-[1-(furan-2-yl)ethyl]aniline

C13H11Cl2F2NO2 — CID 60935902

IUPAC3,5-dichloro-4-(difluoromethoxy)-N-[1-(furan-2-yl)ethyl]aniline
SMILESCC(Nc1cc(Cl)c(OC(F)F)c(Cl)c1)c1ccco1
InChIInChI=1S/C13H11Cl2F2NO2/c1-7(11-3-2-4-19-11)18-8-5-9(14)12(10(15)6-8)20-13(16)17/h2-7,13,18H,1H3
InChIKeyJEVZTBGXPDYPRJ-UHFFFAOYSA-N
MW322.14 g/mol
LogP5.36
Rot. Bonds5

About 3,5-dichloro-4-(difluoromethoxy)-N-[1-(furan-2-yl)ethyl]aniline

3,5-dichloro-4-(difluoromethoxy)-N-[1-(furan-2-yl)ethyl]aniline (PubChem CID 60935902) has the molecular formula C13H11Cl2F2NO2 and a molecular weight of 322.14 g/mol. Its IUPAC name is 3,5-dichloro-4-(difluoromethoxy)-N-[1-(furan-2-yl)ethyl]aniline.

Molecular Properties

Compound Name3,5-dichloro-4-(difluoromethoxy)-N-[1-(furan-2-yl)ethyl]aniline
PubChem CID60935902
Molecular FormulaC13H11Cl2F2NO2
Molecular Weight322.14 g/mol
Exact Mass321.01
IUPAC Name3,5-dichloro-4-(difluoromethoxy)-N-[1-(furan-2-yl)ethyl]aniline
SMILESCC(Nc1cc(Cl)c(OC(F)F)c(Cl)c1)c1ccco1
InChIInChI=1S/C13H11Cl2F2NO2/c1-7(11-3-2-4-19-11)18-8-5-9(14)12(10(15)6-8)20-13(16)17/h2-7,13,18H,1H3
InChIKeyJEVZTBGXPDYPRJ-UHFFFAOYSA-N
XLogP5.36
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.14
LogP ≤ 55.36
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

3,5-dichloro-4-(difluoromethoxy)-N-(3-methylpentan-2-yl)aniline
CID 63449963
3,5-dichloro-4-(difluoromethoxy)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline
CID 60935520
N-[1-(furan-2-yl)ethyl]-3-methoxyaniline
CID 43196365
3-bromo-N-[1-(furan-2-yl)ethyl]-5-methoxyaniline
CID 82858224
3-N-[1-(furan-2-yl)ethyl]benzene-1,3-diamine
CID 43535637
2-chloro-N-[1-(furan-2-yl)ethyl]-4-(trifluoromethyl)aniline
CID 43714604
N-[1-(furan-2-yl)ethyl]-4-(trifluoromethoxy)aniline
CID 43193128
2-(difluoromethoxy)-N-[1-(furan-2-yl)ethyl]-4-nitroaniline
CID 133467487
N-[1-(furan-2-yl)ethyl]-3-methylsulfanylaniline
CID 43191048
4-bromo-N-[1-(furan-2-yl)ethyl]-3-methoxyaniline
CID 82857963
methyl 4-[1-(furan-2-yl)ethylamino]benzoate
CID 43139128
3-chloro-4-(difluoromethoxy)-N-[1-(2,5-dimethylfuran-3-yl)ethyl]aniline
CID 43121348

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(difluoromethoxy)-N-[1-(furan-2-yl)ethyl]aniline?
The IUPAC name of 3,5-dichloro-4-(difluoromethoxy)-N-[1-(furan-2-yl)ethyl]aniline (CID 60935902) is 3,5-dichloro-4-(difluoromethoxy)-N-[1-(furan-2-yl)ethyl]aniline.
What is the SMILES notation for 3,5-dichloro-4-(difluoromethoxy)-N-[1-(furan-2-yl)ethyl]aniline?
The canonical SMILES for 3,5-dichloro-4-(difluoromethoxy)-N-[1-(furan-2-yl)ethyl]aniline is CC(Nc1cc(Cl)c(OC(F)F)c(Cl)c1)c1ccco1.
What is the InChIKey of 3,5-dichloro-4-(difluoromethoxy)-N-[1-(furan-2-yl)ethyl]aniline?
The InChIKey is JEVZTBGXPDYPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2F2NO2/c1-7(11-3-2-4-19-11)18-8-5-9(14)12(10(15)6-8)20-13(16)17/h2-7,13,18H,1H3.
What are the key properties of 3,5-dichloro-4-(difluoromethoxy)-N-[1-(furan-2-yl)ethyl]aniline?
3,5-dichloro-4-(difluoromethoxy)-N-[1-(furan-2-yl)ethyl]aniline has a molecular weight of 322.14 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(difluoromethoxy)-N-[1-(furan-2-yl)ethyl]aniline is sourced from PubChem (CID 60935902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).