1-(4-amino-3,5-dimethylphenyl)-1,3-dichloro-1,2,3,3-tetrafluoropropan-2-ol

C11H11Cl2F4NO — CID 20546866

IUPAC1-(4-amino-3,5-dimethylphenyl)-1,3-dichloro-1,2,3,3-tetrafluoropropan-2-ol
SMILESCc1cc(C(F)(Cl)C(O)(F)C(F)(F)Cl)cc(C)c1N
InChIInChI=1S/C11H11Cl2F4NO/c1-5-3-7(4-6(2)8(5)18)9(12,14)10(15,19)11(13,16)17/h3-4,19H,18H2,1-2H3
InChIKeyTYBIMPYRKBRFFT-UHFFFAOYSA-N
MW320.11 g/mol
LogP3.74
Rot. Bonds3

About 1-(4-amino-3,5-dimethylphenyl)-1,3-dichloro-1,2,3,3-tetrafluoropropan-2-ol

1-(4-amino-3,5-dimethylphenyl)-1,3-dichloro-1,2,3,3-tetrafluoropropan-2-ol (PubChem CID 20546866) has the molecular formula C11H11Cl2F4NO and a molecular weight of 320.11 g/mol. Its IUPAC name is 1-(4-amino-3,5-dimethylphenyl)-1,3-dichloro-1,2,3,3-tetrafluoropropan-2-ol.

Molecular Properties

Compound Name1-(4-amino-3,5-dimethylphenyl)-1,3-dichloro-1,2,3,3-tetrafluoropropan-2-ol
PubChem CID20546866
Molecular FormulaC11H11Cl2F4NO
Molecular Weight320.11 g/mol
Exact Mass319.02
IUPAC Name1-(4-amino-3,5-dimethylphenyl)-1,3-dichloro-1,2,3,3-tetrafluoropropan-2-ol
SMILESCc1cc(C(F)(Cl)C(O)(F)C(F)(F)Cl)cc(C)c1N
InChIInChI=1S/C11H11Cl2F4NO/c1-5-3-7(4-6(2)8(5)18)9(12,14)10(15,19)11(13,16)17/h3-4,19H,18H2,1-2H3
InChIKeyTYBIMPYRKBRFFT-UHFFFAOYSA-N
XLogP3.74
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.11
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,5-dimethylphenyl)-1,3-dichloro-1,2,3,3-tetrafluoropropan-2-ol?
The IUPAC name of 1-(4-amino-3,5-dimethylphenyl)-1,3-dichloro-1,2,3,3-tetrafluoropropan-2-ol (CID 20546866) is 1-(4-amino-3,5-dimethylphenyl)-1,3-dichloro-1,2,3,3-tetrafluoropropan-2-ol.
What is the SMILES notation for 1-(4-amino-3,5-dimethylphenyl)-1,3-dichloro-1,2,3,3-tetrafluoropropan-2-ol?
The canonical SMILES for 1-(4-amino-3,5-dimethylphenyl)-1,3-dichloro-1,2,3,3-tetrafluoropropan-2-ol is Cc1cc(C(F)(Cl)C(O)(F)C(F)(F)Cl)cc(C)c1N.
What is the InChIKey of 1-(4-amino-3,5-dimethylphenyl)-1,3-dichloro-1,2,3,3-tetrafluoropropan-2-ol?
The InChIKey is TYBIMPYRKBRFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2F4NO/c1-5-3-7(4-6(2)8(5)18)9(12,14)10(15,19)11(13,16)17/h3-4,19H,18H2,1-2H3.
What are the key properties of 1-(4-amino-3,5-dimethylphenyl)-1,3-dichloro-1,2,3,3-tetrafluoropropan-2-ol?
1-(4-amino-3,5-dimethylphenyl)-1,3-dichloro-1,2,3,3-tetrafluoropropan-2-ol has a molecular weight of 320.11 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,5-dimethylphenyl)-1,3-dichloro-1,2,3,3-tetrafluoropropan-2-ol is sourced from PubChem (CID 20546866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).