4-(difluoromethoxy)-3-fluoro-N-[(3-methylfuran-2-yl)methyl]aniline

C13H12F3NO2 — CID 115743230

IUPAC4-(difluoromethoxy)-3-fluoro-N-[(3-methylfuran-2-yl)methyl]aniline
SMILESCc1ccoc1CNc1ccc(OC(F)F)c(F)c1
InChIInChI=1S/C13H12F3NO2/c1-8-4-5-18-12(8)7-17-9-2-3-11(10(14)6-9)19-13(15)16/h2-6,13,17H,7H2,1H3
InChIKeyDDYJKHRUNDPNRL-UHFFFAOYSA-N
MW271.24 g/mol
LogP3.94
Rot. Bonds5

About 4-(difluoromethoxy)-3-fluoro-N-[(3-methylfuran-2-yl)methyl]aniline

4-(difluoromethoxy)-3-fluoro-N-[(3-methylfuran-2-yl)methyl]aniline (PubChem CID 115743230) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is 4-(difluoromethoxy)-3-fluoro-N-[(3-methylfuran-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-(difluoromethoxy)-3-fluoro-N-[(3-methylfuran-2-yl)methyl]aniline
PubChem CID115743230
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Name4-(difluoromethoxy)-3-fluoro-N-[(3-methylfuran-2-yl)methyl]aniline
SMILESCc1ccoc1CNc1ccc(OC(F)F)c(F)c1
InChIInChI=1S/C13H12F3NO2/c1-8-4-5-18-12(8)7-17-9-2-3-11(10(14)6-9)19-13(15)16/h2-6,13,17H,7H2,1H3
InChIKeyDDYJKHRUNDPNRL-UHFFFAOYSA-N
XLogP3.94
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 53.94
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

4-(difluoromethoxy)-3-fluoro-N-propylaniline
CID 60942479
4-fluoro-N-[(3-methylfuran-2-yl)methyl]aniline
CID 115749342
N-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline
CID 114842079
N-[(3-bromofuran-2-yl)methyl]-4-ethoxy-3-fluoroaniline
CID 113268194
4-(difluoromethoxy)-3-fluoro-N-octylaniline
CID 63449455
N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline
CID 114452668
4-(difluoromethoxy)-3-fluoro-N-(thiophen-3-ylmethyl)aniline
CID 54864229
4-(difluoromethoxy)-N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoroaniline
CID 66415167
6-fluoro-N-[(3-methylfuran-2-yl)methyl]pyridin-3-amine
CID 115749492
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-fluoro-3-methylaniline
CID 63478583
N-[[2-(difluoromethoxy)phenyl]methyl]-3-fluoro-4-methoxyaniline
CID 43380507
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-[(3-methylfuran-2-yl)methyl]aniline?
The IUPAC name of 4-(difluoromethoxy)-3-fluoro-N-[(3-methylfuran-2-yl)methyl]aniline (CID 115743230) is 4-(difluoromethoxy)-3-fluoro-N-[(3-methylfuran-2-yl)methyl]aniline.
What is the SMILES notation for 4-(difluoromethoxy)-3-fluoro-N-[(3-methylfuran-2-yl)methyl]aniline?
The canonical SMILES for 4-(difluoromethoxy)-3-fluoro-N-[(3-methylfuran-2-yl)methyl]aniline is Cc1ccoc1CNc1ccc(OC(F)F)c(F)c1.
What is the InChIKey of 4-(difluoromethoxy)-3-fluoro-N-[(3-methylfuran-2-yl)methyl]aniline?
The InChIKey is DDYJKHRUNDPNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2/c1-8-4-5-18-12(8)7-17-9-2-3-11(10(14)6-9)19-13(15)16/h2-6,13,17H,7H2,1H3.
What are the key properties of 4-(difluoromethoxy)-3-fluoro-N-[(3-methylfuran-2-yl)methyl]aniline?
4-(difluoromethoxy)-3-fluoro-N-[(3-methylfuran-2-yl)methyl]aniline has a molecular weight of 271.24 g/mol, XLogP of 3.94, 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-[(3-methylfuran-2-yl)methyl]aniline is sourced from PubChem (CID 115743230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).