2-[[4-(difluoromethoxy)-3-fluoroanilino]methyl]-2-ethylbutan-1-ol

C14H20F3NO2 — CID 81419805

IUPAC2-[[4-(difluoromethoxy)-3-fluoroanilino]methyl]-2-ethylbutan-1-ol
SMILESCCC(CC)(CO)CNc1ccc(OC(F)F)c(F)c1
InChIInChI=1S/C14H20F3NO2/c1-3-14(4-2,9-19)8-18-10-5-6-12(11(15)7-10)20-13(16)17/h5-7,13,18-19H,3-4,8-9H2,1-2H3
InChIKeyXSNKCZYTMKAUQY-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.64
Rot. Bonds8

About 2-[[4-(difluoromethoxy)-3-fluoroanilino]methyl]-2-ethylbutan-1-ol

2-[[4-(difluoromethoxy)-3-fluoroanilino]methyl]-2-ethylbutan-1-ol (PubChem CID 81419805) has the molecular formula C14H20F3NO2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)-3-fluoroanilino]methyl]-2-ethylbutan-1-ol.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)-3-fluoroanilino]methyl]-2-ethylbutan-1-ol
PubChem CID81419805
Molecular FormulaC14H20F3NO2
Molecular Weight291.31 g/mol
Exact Mass291.14
IUPAC Name2-[[4-(difluoromethoxy)-3-fluoroanilino]methyl]-2-ethylbutan-1-ol
SMILESCCC(CC)(CO)CNc1ccc(OC(F)F)c(F)c1
InChIInChI=1S/C14H20F3NO2/c1-3-14(4-2,9-19)8-18-10-5-6-12(11(15)7-10)20-13(16)17/h5-7,13,18-19H,3-4,8-9H2,1-2H3
InChIKeyXSNKCZYTMKAUQY-UHFFFAOYSA-N
XLogP3.64
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.64
H-Bond Donors ≤ 52
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
2-[[2-(difluoromethoxy)-5-methoxyanilino]methyl]-2-ethylbutan-1-ol
CID 81401237
4-(difluoromethoxy)-3-fluoro-N-octylaniline
CID 63449455
5-[4-(difluoromethoxy)-3-fluoroanilino]-4,4-dimethylpentanenitrile
CID 115743231
N-[4-(difluoromethoxy)-3-fluorophenyl]propanamide
CID 61062106
2-[(4-chloroanilino)methyl]-2-ethylbutan-1-ol
CID 81410986
2-[4-(difluoromethoxy)-3-fluoroanilino]butanoic acid
CID 115353116
4-(difluoromethoxy)-N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoroaniline
CID 66415167
N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-2-methylpropan-2-amine
CID 103848215
2-[(4-bromoanilino)methyl]-2-ethylbutan-1-ol
CID 81411598
2-[(3,5-dimethylanilino)methyl]-2-ethylbutan-1-ol
CID 81411803
4-(difluoromethoxy)-3-fluoro-N-[(3-methylfuran-2-yl)methyl]aniline
CID 115743230

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)-3-fluoroanilino]methyl]-2-ethylbutan-1-ol?
The IUPAC name of 2-[[4-(difluoromethoxy)-3-fluoroanilino]methyl]-2-ethylbutan-1-ol (CID 81419805) is 2-[[4-(difluoromethoxy)-3-fluoroanilino]methyl]-2-ethylbutan-1-ol.
What is the SMILES notation for 2-[[4-(difluoromethoxy)-3-fluoroanilino]methyl]-2-ethylbutan-1-ol?
The canonical SMILES for 2-[[4-(difluoromethoxy)-3-fluoroanilino]methyl]-2-ethylbutan-1-ol is CCC(CC)(CO)CNc1ccc(OC(F)F)c(F)c1.
What is the InChIKey of 2-[[4-(difluoromethoxy)-3-fluoroanilino]methyl]-2-ethylbutan-1-ol?
The InChIKey is XSNKCZYTMKAUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO2/c1-3-14(4-2,9-19)8-18-10-5-6-12(11(15)7-10)20-13(16)17/h5-7,13,18-19H,3-4,8-9H2,1-2H3.
What are the key properties of 2-[[4-(difluoromethoxy)-3-fluoroanilino]methyl]-2-ethylbutan-1-ol?
2-[[4-(difluoromethoxy)-3-fluoroanilino]methyl]-2-ethylbutan-1-ol has a molecular weight of 291.31 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)-3-fluoroanilino]methyl]-2-ethylbutan-1-ol is sourced from PubChem (CID 81419805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).