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

C7H14F3NO — CID 79249814

IUPAC(2S)-3-methyl-2-(2,2,2-trifluoroethylamino)butan-1-ol
SMILESCC(C)[C@@H](CO)NCC(F)(F)F
InChIInChI=1S/C7H14F3NO/c1-5(2)6(3-12)11-4-7(8,9)10/h5-6,11-12H,3-4H2,1-2H3/t6-/m1/s1
InChIKeyAJFRCRRCWQGNIF-ZCFIWIBFSA-N
MW185.19 g/mol
LogP1.16
Rot. Bonds4

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

(2S)-3-methyl-2-(2,2,2-trifluoroethylamino)butan-1-ol (PubChem CID 79249814) has the molecular formula C7H14F3NO and a molecular weight of 185.19 g/mol. Its IUPAC name is (2S)-3-methyl-2-(2,2,2-trifluoroethylamino)butan-1-ol.

Molecular Properties

Compound Name(2S)-3-methyl-2-(2,2,2-trifluoroethylamino)butan-1-ol
PubChem CID79249814
Molecular FormulaC7H14F3NO
Molecular Weight185.19 g/mol
Exact Mass185.10
IUPAC Name(2S)-3-methyl-2-(2,2,2-trifluoroethylamino)butan-1-ol
SMILESCC(C)[C@@H](CO)NCC(F)(F)F
InChIInChI=1S/C7H14F3NO/c1-5(2)6(3-12)11-4-7(8,9)10/h5-6,11-12H,3-4H2,1-2H3/t6-/m1/s1
InChIKeyAJFRCRRCWQGNIF-ZCFIWIBFSA-N
XLogP1.16
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.19
LogP ≤ 51.16
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-(2,2,2-trifluoroethylamino)butan-1-ol?
The IUPAC name of (2S)-3-methyl-2-(2,2,2-trifluoroethylamino)butan-1-ol (CID 79249814) is (2S)-3-methyl-2-(2,2,2-trifluoroethylamino)butan-1-ol.
What is the SMILES notation for (2S)-3-methyl-2-(2,2,2-trifluoroethylamino)butan-1-ol?
The canonical SMILES for (2S)-3-methyl-2-(2,2,2-trifluoroethylamino)butan-1-ol is CC(C)[C@@H](CO)NCC(F)(F)F.
What is the InChIKey of (2S)-3-methyl-2-(2,2,2-trifluoroethylamino)butan-1-ol?
The InChIKey is AJFRCRRCWQGNIF-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H14F3NO/c1-5(2)6(3-12)11-4-7(8,9)10/h5-6,11-12H,3-4H2,1-2H3/t6-/m1/s1.
What are the key properties of (2S)-3-methyl-2-(2,2,2-trifluoroethylamino)butan-1-ol?
(2S)-3-methyl-2-(2,2,2-trifluoroethylamino)butan-1-ol has a molecular weight of 185.19 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(2,2,2-trifluoroethylamino)butan-1-ol is sourced from PubChem (CID 79249814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).