3-amino-2-(3-chloro-4-methylphenyl)-1,1,1-trifluoropentan-2-ol

C12H15ClF3NO — CID 107560915

IUPAC3-amino-2-(3-chloro-4-methylphenyl)-1,1,1-trifluoropentan-2-ol
SMILESCCC(N)C(O)(c1ccc(C)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C12H15ClF3NO/c1-3-10(17)11(18,12(14,15)16)8-5-4-7(2)9(13)6-8/h4-6,10,18H,3,17H2,1-2H3
InChIKeyLVSZGSBGUDQUNX-UHFFFAOYSA-N
MW281.71 g/mol
LogP3.14
Rot. Bonds3

About 3-amino-2-(3-chloro-4-methylphenyl)-1,1,1-trifluoropentan-2-ol

3-amino-2-(3-chloro-4-methylphenyl)-1,1,1-trifluoropentan-2-ol (PubChem CID 107560915) has the molecular formula C12H15ClF3NO and a molecular weight of 281.71 g/mol. Its IUPAC name is 3-amino-2-(3-chloro-4-methylphenyl)-1,1,1-trifluoropentan-2-ol.

Molecular Properties

Compound Name3-amino-2-(3-chloro-4-methylphenyl)-1,1,1-trifluoropentan-2-ol
PubChem CID107560915
Molecular FormulaC12H15ClF3NO
Molecular Weight281.71 g/mol
Exact Mass281.08
IUPAC Name3-amino-2-(3-chloro-4-methylphenyl)-1,1,1-trifluoropentan-2-ol
SMILESCCC(N)C(O)(c1ccc(C)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C12H15ClF3NO/c1-3-10(17)11(18,12(14,15)16)8-5-4-7(2)9(13)6-8/h4-6,10,18H,3,17H2,1-2H3
InChIKeyLVSZGSBGUDQUNX-UHFFFAOYSA-N
XLogP3.14
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.71
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-chloro-4-methylphenyl)-1,1,1-trifluoropentan-2-ol?
The IUPAC name of 3-amino-2-(3-chloro-4-methylphenyl)-1,1,1-trifluoropentan-2-ol (CID 107560915) is 3-amino-2-(3-chloro-4-methylphenyl)-1,1,1-trifluoropentan-2-ol.
What is the SMILES notation for 3-amino-2-(3-chloro-4-methylphenyl)-1,1,1-trifluoropentan-2-ol?
The canonical SMILES for 3-amino-2-(3-chloro-4-methylphenyl)-1,1,1-trifluoropentan-2-ol is CCC(N)C(O)(c1ccc(C)c(Cl)c1)C(F)(F)F.
What is the InChIKey of 3-amino-2-(3-chloro-4-methylphenyl)-1,1,1-trifluoropentan-2-ol?
The InChIKey is LVSZGSBGUDQUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3NO/c1-3-10(17)11(18,12(14,15)16)8-5-4-7(2)9(13)6-8/h4-6,10,18H,3,17H2,1-2H3.
What are the key properties of 3-amino-2-(3-chloro-4-methylphenyl)-1,1,1-trifluoropentan-2-ol?
3-amino-2-(3-chloro-4-methylphenyl)-1,1,1-trifluoropentan-2-ol has a molecular weight of 281.71 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-chloro-4-methylphenyl)-1,1,1-trifluoropentan-2-ol is sourced from PubChem (CID 107560915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).