(2S)-3-methyl-2-(3,3,3-trifluoropropylamino)butan-1-ol

C8H16F3NO — CID 79249824

IUPAC(2S)-3-methyl-2-(3,3,3-trifluoropropylamino)butan-1-ol
SMILESCC(C)[C@@H](CO)NCCC(F)(F)F
InChIInChI=1S/C8H16F3NO/c1-6(2)7(5-13)12-4-3-8(9,10)11/h6-7,12-13H,3-5H2,1-2H3/t7-/m1/s1
InChIKeyGZXBUUCQBYXBBI-SSDOTTSWSA-N
MW199.22 g/mol
LogP1.55
Rot. Bonds5

About (2S)-3-methyl-2-(3,3,3-trifluoropropylamino)butan-1-ol

(2S)-3-methyl-2-(3,3,3-trifluoropropylamino)butan-1-ol (PubChem CID 79249824) has the molecular formula C8H16F3NO and a molecular weight of 199.22 g/mol. Its IUPAC name is (2S)-3-methyl-2-(3,3,3-trifluoropropylamino)butan-1-ol.

Molecular Properties

Compound Name(2S)-3-methyl-2-(3,3,3-trifluoropropylamino)butan-1-ol
PubChem CID79249824
Molecular FormulaC8H16F3NO
Molecular Weight199.22 g/mol
Exact Mass199.12
IUPAC Name(2S)-3-methyl-2-(3,3,3-trifluoropropylamino)butan-1-ol
SMILESCC(C)[C@@H](CO)NCCC(F)(F)F
InChIInChI=1S/C8H16F3NO/c1-6(2)7(5-13)12-4-3-8(9,10)11/h6-7,12-13H,3-5H2,1-2H3/t7-/m1/s1
InChIKeyGZXBUUCQBYXBBI-SSDOTTSWSA-N
XLogP1.55
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.22
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(3,3,3-trifluoropropylamino)butan-1-ol?
The IUPAC name of (2S)-3-methyl-2-(3,3,3-trifluoropropylamino)butan-1-ol (CID 79249824) is (2S)-3-methyl-2-(3,3,3-trifluoropropylamino)butan-1-ol.
What is the SMILES notation for (2S)-3-methyl-2-(3,3,3-trifluoropropylamino)butan-1-ol?
The canonical SMILES for (2S)-3-methyl-2-(3,3,3-trifluoropropylamino)butan-1-ol is CC(C)[C@@H](CO)NCCC(F)(F)F.
What is the InChIKey of (2S)-3-methyl-2-(3,3,3-trifluoropropylamino)butan-1-ol?
The InChIKey is GZXBUUCQBYXBBI-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H16F3NO/c1-6(2)7(5-13)12-4-3-8(9,10)11/h6-7,12-13H,3-5H2,1-2H3/t7-/m1/s1.
What are the key properties of (2S)-3-methyl-2-(3,3,3-trifluoropropylamino)butan-1-ol?
(2S)-3-methyl-2-(3,3,3-trifluoropropylamino)butan-1-ol has a molecular weight of 199.22 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(3,3,3-trifluoropropylamino)butan-1-ol is sourced from PubChem (CID 79249824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).