3-[3-bromo-5-chloro-2-(difluoromethoxy)anilino]-2,2-dimethylpropan-1-ol

C12H15BrClF2NO2 — CID 81411115

IUPAC3-[3-bromo-5-chloro-2-(difluoromethoxy)anilino]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNc1cc(Cl)cc(Br)c1OC(F)F
InChIInChI=1S/C12H15BrClF2NO2/c1-12(2,6-18)5-17-9-4-7(14)3-8(13)10(9)19-11(15)16/h3-4,11,17-18H,5-6H2,1-2H3
InChIKeyFDJYHSXPPZNOAJ-UHFFFAOYSA-N
MW358.61 g/mol
LogP4.13
Rot. Bonds6

About 3-[3-bromo-5-chloro-2-(difluoromethoxy)anilino]-2,2-dimethylpropan-1-ol

3-[3-bromo-5-chloro-2-(difluoromethoxy)anilino]-2,2-dimethylpropan-1-ol (PubChem CID 81411115) has the molecular formula C12H15BrClF2NO2 and a molecular weight of 358.61 g/mol. Its IUPAC name is 3-[3-bromo-5-chloro-2-(difluoromethoxy)anilino]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-[3-bromo-5-chloro-2-(difluoromethoxy)anilino]-2,2-dimethylpropan-1-ol
PubChem CID81411115
Molecular FormulaC12H15BrClF2NO2
Molecular Weight358.61 g/mol
Exact Mass356.99
IUPAC Name3-[3-bromo-5-chloro-2-(difluoromethoxy)anilino]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNc1cc(Cl)cc(Br)c1OC(F)F
InChIInChI=1S/C12H15BrClF2NO2/c1-12(2,6-18)5-17-9-4-7(14)3-8(13)10(9)19-11(15)16/h3-4,11,17-18H,5-6H2,1-2H3
InChIKeyFDJYHSXPPZNOAJ-UHFFFAOYSA-N
XLogP4.13
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.61
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-chloro-2-(difluoromethoxy)-N-hexylaniline
CID 43691032
2-amino-N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-3,3-dimethylbutanamide
CID 76887594
3-bromo-5-chloro-2-(difluoromethoxy)-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 62357422
N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-2-chloroacetamide
CID 43698111
2-[(3-bromo-5-chloro-2-ethoxyanilino)methyl]-2-ethylbutan-1-ol
CID 81412513
3-bromo-5-chloro-2-(difluoromethoxy)-N-[(3-ethylimidazol-4-yl)methyl]aniline
CID 66134194
2-bromo-N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]propanamide
CID 107903695
3-bromo-5-chloro-2-(difluoromethoxy)-N-(2-methylpentan-3-yl)aniline
CID 43782728
3-(5-chloro-2-fluoroanilino)-2,2-dimethylpropan-1-ol
CID 81413950
3-bromo-5-chloro-2-(difluoromethoxy)-N-(oxan-4-ylmethyl)aniline
CID 62386858
3-[2-(difluoromethoxy)-5-methoxyanilino]-2,2-dimethylpropan-1-ol
CID 81412021
3-amino-N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]butanamide
CID 60836516

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-5-chloro-2-(difluoromethoxy)anilino]-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-[3-bromo-5-chloro-2-(difluoromethoxy)anilino]-2,2-dimethylpropan-1-ol (CID 81411115) is 3-[3-bromo-5-chloro-2-(difluoromethoxy)anilino]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-[3-bromo-5-chloro-2-(difluoromethoxy)anilino]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-[3-bromo-5-chloro-2-(difluoromethoxy)anilino]-2,2-dimethylpropan-1-ol is CC(C)(CO)CNc1cc(Cl)cc(Br)c1OC(F)F.
What is the InChIKey of 3-[3-bromo-5-chloro-2-(difluoromethoxy)anilino]-2,2-dimethylpropan-1-ol?
The InChIKey is FDJYHSXPPZNOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClF2NO2/c1-12(2,6-18)5-17-9-4-7(14)3-8(13)10(9)19-11(15)16/h3-4,11,17-18H,5-6H2,1-2H3.
What are the key properties of 3-[3-bromo-5-chloro-2-(difluoromethoxy)anilino]-2,2-dimethylpropan-1-ol?
3-[3-bromo-5-chloro-2-(difluoromethoxy)anilino]-2,2-dimethylpropan-1-ol has a molecular weight of 358.61 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-5-chloro-2-(difluoromethoxy)anilino]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 81411115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).