3-[2,4-dichloro-6-[(propan-2-ylamino)methyl]phenoxy]-1,1,1-trifluoropropan-2-ol

C13H16Cl2F3NO2 — CID 63902462

IUPAC3-[2,4-dichloro-6-[(propan-2-ylamino)methyl]phenoxy]-1,1,1-trifluoropropan-2-ol
SMILESCC(C)NCc1cc(Cl)cc(Cl)c1OCC(O)C(F)(F)F
InChIInChI=1S/C13H16Cl2F3NO2/c1-7(2)19-5-8-3-9(14)4-10(15)12(8)21-6-11(20)13(16,17)18/h3-4,7,11,19-20H,5-6H2,1-2H3
InChIKeyVEQQQCLQHAUNIB-UHFFFAOYSA-N
MW346.18 g/mol
LogP3.79
Rot. Bonds6

About 3-[2,4-dichloro-6-[(propan-2-ylamino)methyl]phenoxy]-1,1,1-trifluoropropan-2-ol

3-[2,4-dichloro-6-[(propan-2-ylamino)methyl]phenoxy]-1,1,1-trifluoropropan-2-ol (PubChem CID 63902462) has the molecular formula C13H16Cl2F3NO2 and a molecular weight of 346.18 g/mol. Its IUPAC name is 3-[2,4-dichloro-6-[(propan-2-ylamino)methyl]phenoxy]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[2,4-dichloro-6-[(propan-2-ylamino)methyl]phenoxy]-1,1,1-trifluoropropan-2-ol
PubChem CID63902462
Molecular FormulaC13H16Cl2F3NO2
Molecular Weight346.18 g/mol
Exact Mass345.05
IUPAC Name3-[2,4-dichloro-6-[(propan-2-ylamino)methyl]phenoxy]-1,1,1-trifluoropropan-2-ol
SMILESCC(C)NCc1cc(Cl)cc(Cl)c1OCC(O)C(F)(F)F
InChIInChI=1S/C13H16Cl2F3NO2/c1-7(2)19-5-8-3-9(14)4-10(15)12(8)21-6-11(20)13(16,17)18/h3-4,7,11,19-20H,5-6H2,1-2H3
InChIKeyVEQQQCLQHAUNIB-UHFFFAOYSA-N
XLogP3.79
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2,4-dichloro-6-[(propan-2-ylamino)methyl]phenoxy]-1,1,1-trifluoropropan-2-ol with MolForge

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Related Compounds

1-[2,4-dichloro-6-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol
CID 60889829
3-[2,4-dichloro-6-(hydroxymethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
CID 63900680
3-[2-(aminomethyl)-4,6-dichlorophenoxy]-1,1,1-trifluoropropan-2-ol
CID 63902059
N-[[3,5-dichloro-2-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-2-amine
CID 115513158
N-[[3,5-dichloro-2-(2-methylprop-2-enoxy)phenyl]methyl]propan-2-amine
CID 60887324
N-[(3,5-dichloro-2-propan-2-yloxyphenyl)methyl]propan-2-amine
CID 43515840
N-[(2-but-2-ynoxy-3,5-dichlorophenyl)methyl]propan-2-amine
CID 55057886
N-[[3,5-dichloro-2-(cyclopentylmethoxy)phenyl]methyl]propan-2-amine
CID 63499376
N-cyclopropyl-2-[2,4-dichloro-6-[(propan-2-ylamino)methyl]phenoxy]acetamide
CID 43515834
N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-2-amine
CID 17156494
N-[[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]methyl]ethanamine
CID 54939665
3-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]propane-1,2-diol
CID 82849323

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-dichloro-6-[(propan-2-ylamino)methyl]phenoxy]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[2,4-dichloro-6-[(propan-2-ylamino)methyl]phenoxy]-1,1,1-trifluoropropan-2-ol (CID 63902462) is 3-[2,4-dichloro-6-[(propan-2-ylamino)methyl]phenoxy]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[2,4-dichloro-6-[(propan-2-ylamino)methyl]phenoxy]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[2,4-dichloro-6-[(propan-2-ylamino)methyl]phenoxy]-1,1,1-trifluoropropan-2-ol is CC(C)NCc1cc(Cl)cc(Cl)c1OCC(O)C(F)(F)F.
What is the InChIKey of 3-[2,4-dichloro-6-[(propan-2-ylamino)methyl]phenoxy]-1,1,1-trifluoropropan-2-ol?
The InChIKey is VEQQQCLQHAUNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2F3NO2/c1-7(2)19-5-8-3-9(14)4-10(15)12(8)21-6-11(20)13(16,17)18/h3-4,7,11,19-20H,5-6H2,1-2H3.
What are the key properties of 3-[2,4-dichloro-6-[(propan-2-ylamino)methyl]phenoxy]-1,1,1-trifluoropropan-2-ol?
3-[2,4-dichloro-6-[(propan-2-ylamino)methyl]phenoxy]-1,1,1-trifluoropropan-2-ol has a molecular weight of 346.18 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-dichloro-6-[(propan-2-ylamino)methyl]phenoxy]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 63902462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).