3-amino-2-(3,5-dimethylphenyl)-1,1,1-trifluorobutan-2-ol

C12H16F3NO — CID 55181159

IUPAC3-amino-2-(3,5-dimethylphenyl)-1,1,1-trifluorobutan-2-ol
SMILESCc1cc(C)cc(C(O)(C(C)N)C(F)(F)F)c1
InChIInChI=1S/C12H16F3NO/c1-7-4-8(2)6-10(5-7)11(17,9(3)16)12(13,14)15/h4-6,9,17H,16H2,1-3H3
InChIKeyBDMBOPFGMUCATQ-UHFFFAOYSA-N
MW247.26 g/mol
LogP2.40
Rot. Bonds2

About 3-amino-2-(3,5-dimethylphenyl)-1,1,1-trifluorobutan-2-ol

3-amino-2-(3,5-dimethylphenyl)-1,1,1-trifluorobutan-2-ol (PubChem CID 55181159) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is 3-amino-2-(3,5-dimethylphenyl)-1,1,1-trifluorobutan-2-ol.

Molecular Properties

Compound Name3-amino-2-(3,5-dimethylphenyl)-1,1,1-trifluorobutan-2-ol
PubChem CID55181159
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name3-amino-2-(3,5-dimethylphenyl)-1,1,1-trifluorobutan-2-ol
SMILESCc1cc(C)cc(C(O)(C(C)N)C(F)(F)F)c1
InChIInChI=1S/C12H16F3NO/c1-7-4-8(2)6-10(5-7)11(17,9(3)16)12(13,14)15/h4-6,9,17H,16H2,1-3H3
InChIKeyBDMBOPFGMUCATQ-UHFFFAOYSA-N
XLogP2.40
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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3-amino-1,1,1-trifluoro-2-(3-fluoro-4-methoxyphenyl)butan-2-ol
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3-amino-2-(3,5-dimethylphenyl)-1,1,1-trifluoropropan-2-ol
CID 63083089
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CID 139607359
1-bromo-2-(3,5-dimethylphenyl)-1,1-difluoropropan-2-ol
CID 107140313
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CID 143497301
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4-(3,5-dimethylphenyl)-2,6-dimethylheptan-4-ol
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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3,5-dimethylphenyl)-1,1,1-trifluorobutan-2-ol?
The IUPAC name of 3-amino-2-(3,5-dimethylphenyl)-1,1,1-trifluorobutan-2-ol (CID 55181159) is 3-amino-2-(3,5-dimethylphenyl)-1,1,1-trifluorobutan-2-ol.
What is the SMILES notation for 3-amino-2-(3,5-dimethylphenyl)-1,1,1-trifluorobutan-2-ol?
The canonical SMILES for 3-amino-2-(3,5-dimethylphenyl)-1,1,1-trifluorobutan-2-ol is Cc1cc(C)cc(C(O)(C(C)N)C(F)(F)F)c1.
What is the InChIKey of 3-amino-2-(3,5-dimethylphenyl)-1,1,1-trifluorobutan-2-ol?
The InChIKey is BDMBOPFGMUCATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-7-4-8(2)6-10(5-7)11(17,9(3)16)12(13,14)15/h4-6,9,17H,16H2,1-3H3.
What are the key properties of 3-amino-2-(3,5-dimethylphenyl)-1,1,1-trifluorobutan-2-ol?
3-amino-2-(3,5-dimethylphenyl)-1,1,1-trifluorobutan-2-ol has a molecular weight of 247.26 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3,5-dimethylphenyl)-1,1,1-trifluorobutan-2-ol is sourced from PubChem (CID 55181159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).