3-[3-(difluoromethoxy)anilino]-2,2-dimethylpropan-1-ol

C12H17F2NO2 — CID 81412020

IUPAC3-[3-(difluoromethoxy)anilino]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNc1cccc(OC(F)F)c1
InChIInChI=1S/C12H17F2NO2/c1-12(2,8-16)7-15-9-4-3-5-10(6-9)17-11(13)14/h3-6,11,15-16H,7-8H2,1-2H3
InChIKeyYONRSWYOLIIYDE-UHFFFAOYSA-N
MW245.27 g/mol
LogP2.72
Rot. Bonds6

About 3-[3-(difluoromethoxy)anilino]-2,2-dimethylpropan-1-ol

3-[3-(difluoromethoxy)anilino]-2,2-dimethylpropan-1-ol (PubChem CID 81412020) has the molecular formula C12H17F2NO2 and a molecular weight of 245.27 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)anilino]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)anilino]-2,2-dimethylpropan-1-ol
PubChem CID81412020
Molecular FormulaC12H17F2NO2
Molecular Weight245.27 g/mol
Exact Mass245.12
IUPAC Name3-[3-(difluoromethoxy)anilino]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNc1cccc(OC(F)F)c1
InChIInChI=1S/C12H17F2NO2/c1-12(2,8-16)7-15-9-4-3-5-10(6-9)17-11(13)14/h3-6,11,15-16H,7-8H2,1-2H3
InChIKeyYONRSWYOLIIYDE-UHFFFAOYSA-N
XLogP2.72
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(difluoromethoxy)-N-(2-methylpropyl)aniline
CID 43698814
N-butyl-3-(difluoromethoxy)aniline
CID 43699124
3-(difluoromethoxy)-N-(2,2-dimethoxyethyl)aniline
CID 55233867
3-(difluoromethoxy)-N-hexylaniline
CID 43698714
3-(difluoromethoxy)-N-(2-phenylethyl)aniline
CID 43698801
3-(difluoromethoxy)-N-(4-methylsulfanylbutyl)aniline
CID 103087523
3-[[3-(difluoromethoxy)anilino]methyl]phenol
CID 43698912
N-[3-(difluoromethoxy)phenyl]-2-methylpropane-2-sulfinamide
CID 139414623
2-(3-butan-2-yloxyanilino)ethanol
CID 62328235
2-[[3-(difluoromethoxy)anilino]methyl]-6-methoxyphenol
CID 43698991
2-amino-N-[3-(difluoromethoxy)phenyl]-3,3-dimethylbutanamide
CID 76887533
2-[4-[[3-(difluoromethoxy)anilino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol
CID 110905755

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)anilino]-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-[3-(difluoromethoxy)anilino]-2,2-dimethylpropan-1-ol (CID 81412020) is 3-[3-(difluoromethoxy)anilino]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-[3-(difluoromethoxy)anilino]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-[3-(difluoromethoxy)anilino]-2,2-dimethylpropan-1-ol is CC(C)(CO)CNc1cccc(OC(F)F)c1.
What is the InChIKey of 3-[3-(difluoromethoxy)anilino]-2,2-dimethylpropan-1-ol?
The InChIKey is YONRSWYOLIIYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO2/c1-12(2,8-16)7-15-9-4-3-5-10(6-9)17-11(13)14/h3-6,11,15-16H,7-8H2,1-2H3.
What are the key properties of 3-[3-(difluoromethoxy)anilino]-2,2-dimethylpropan-1-ol?
3-[3-(difluoromethoxy)anilino]-2,2-dimethylpropan-1-ol has a molecular weight of 245.27 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)anilino]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 81412020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).