(3S)-1,1,1-trifluoro-3-(methylamino)-2-(trifluoromethyl)butan-2-ol

C6H9F6NO — CID 88974881

IUPAC(3S)-1,1,1-trifluoro-3-(methylamino)-2-(trifluoromethyl)butan-2-ol
SMILESCN[C@@H](C)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H9F6NO/c1-3(13-2)4(14,5(7,8)9)6(10,11)12/h3,13-14H,1-2H3/t3-/m0/s1
InChIKeyVEJRNEQPQYOUDN-VKHMYHEASA-N
MW225.13 g/mol
LogP1.45
Rot. Bonds2

About (3S)-1,1,1-trifluoro-3-(methylamino)-2-(trifluoromethyl)butan-2-ol

(3S)-1,1,1-trifluoro-3-(methylamino)-2-(trifluoromethyl)butan-2-ol (PubChem CID 88974881) has the molecular formula C6H9F6NO and a molecular weight of 225.13 g/mol. Its IUPAC name is (3S)-1,1,1-trifluoro-3-(methylamino)-2-(trifluoromethyl)butan-2-ol.

Molecular Properties

Compound Name(3S)-1,1,1-trifluoro-3-(methylamino)-2-(trifluoromethyl)butan-2-ol
PubChem CID88974881
Molecular FormulaC6H9F6NO
Molecular Weight225.13 g/mol
Exact Mass225.06
IUPAC Name(3S)-1,1,1-trifluoro-3-(methylamino)-2-(trifluoromethyl)butan-2-ol
SMILESCN[C@@H](C)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H9F6NO/c1-3(13-2)4(14,5(7,8)9)6(10,11)12/h3,13-14H,1-2H3/t3-/m0/s1
InChIKeyVEJRNEQPQYOUDN-VKHMYHEASA-N
XLogP1.45
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.13
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-1,1,1-trifluoro-3-(methylamino)-2-(trifluoromethyl)butan-2-ol?
The IUPAC name of (3S)-1,1,1-trifluoro-3-(methylamino)-2-(trifluoromethyl)butan-2-ol (CID 88974881) is (3S)-1,1,1-trifluoro-3-(methylamino)-2-(trifluoromethyl)butan-2-ol.
What is the SMILES notation for (3S)-1,1,1-trifluoro-3-(methylamino)-2-(trifluoromethyl)butan-2-ol?
The canonical SMILES for (3S)-1,1,1-trifluoro-3-(methylamino)-2-(trifluoromethyl)butan-2-ol is CN[C@@H](C)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (3S)-1,1,1-trifluoro-3-(methylamino)-2-(trifluoromethyl)butan-2-ol?
The InChIKey is VEJRNEQPQYOUDN-VKHMYHEASA-N. The full InChI is InChI=1S/C6H9F6NO/c1-3(13-2)4(14,5(7,8)9)6(10,11)12/h3,13-14H,1-2H3/t3-/m0/s1.
What are the key properties of (3S)-1,1,1-trifluoro-3-(methylamino)-2-(trifluoromethyl)butan-2-ol?
(3S)-1,1,1-trifluoro-3-(methylamino)-2-(trifluoromethyl)butan-2-ol has a molecular weight of 225.13 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,1,1-trifluoro-3-(methylamino)-2-(trifluoromethyl)butan-2-ol is sourced from PubChem (CID 88974881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).