1,1,1-trifluoro-2-methyl-4-(propan-2-ylamino)butan-2-ol

C8H16F3NO — CID 80558961

IUPAC1,1,1-trifluoro-2-methyl-4-(propan-2-ylamino)butan-2-ol
SMILESCC(C)NCCC(C)(O)C(F)(F)F
InChIInChI=1S/C8H16F3NO/c1-6(2)12-5-4-7(3,13)8(9,10)11/h6,12-13H,4-5H2,1-3H3
InChIKeyDQALDEPVYFQXSH-UHFFFAOYSA-N
MW199.22 g/mol
LogP1.69
Rot. Bonds4

About 1,1,1-trifluoro-2-methyl-4-(propan-2-ylamino)butan-2-ol

1,1,1-trifluoro-2-methyl-4-(propan-2-ylamino)butan-2-ol (PubChem CID 80558961) has the molecular formula C8H16F3NO and a molecular weight of 199.22 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-methyl-4-(propan-2-ylamino)butan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-methyl-4-(propan-2-ylamino)butan-2-ol
PubChem CID80558961
Molecular FormulaC8H16F3NO
Molecular Weight199.22 g/mol
Exact Mass199.12
IUPAC Name1,1,1-trifluoro-2-methyl-4-(propan-2-ylamino)butan-2-ol
SMILESCC(C)NCCC(C)(O)C(F)(F)F
InChIInChI=1S/C8H16F3NO/c1-6(2)12-5-4-7(3,13)8(9,10)11/h6,12-13H,4-5H2,1-3H3
InChIKeyDQALDEPVYFQXSH-UHFFFAOYSA-N
XLogP1.69
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.22
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1,1,1-Trifluoro-4-[(propan-2-yl)amino]-2-(trifluoromethyl)butan-2-ol
CID 71418338
1,1,1-Trifluoro-2-methyl-4-(methylamino)butan-2-ol
CID 80559452
(3R)-1,1,1-trifluoro-3-(propan-2-ylamino)-2-(trifluoromethyl)butan-2-ol
CID 88974920
(3S)-1,1,1-trifluoro-3-(propan-2-ylamino)-2-(trifluoromethyl)butan-2-ol
CID 89019029
1,1,1-Trifluoro-4-(methylamino)-2-(trifluoromethyl)pentan-2-ol
CID 101772932
1,1,1-Trifluoro-2-methyl-4-(methylamino)pentan-2-ol
CID 117736611
(3R)-4-(tert-butylamino)-3-fluoro-2-methylbutan-2-ol
CID 117797864
3-(Tert-butylamino)-1-(trifluoromethyl)cyclobutan-1-ol
CID 134166297
3-(Methylamino)-1-(trifluoromethyl)cyclobutan-1-ol
CID 134367353
3-Fluoro-4-(2-hydroxypropan-2-ylamino)-2-methylbutan-2-ol
CID 135162575
3-(2-Methylpentan-2-ylamino)-1-(trifluoromethyl)cyclobutan-1-ol
CID 138581103
1-(Fluoromethyl)-3-(2-methylpropylamino)cyclobutan-1-ol
CID 146297203

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-methyl-4-(propan-2-ylamino)butan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-methyl-4-(propan-2-ylamino)butan-2-ol (CID 80558961) is 1,1,1-trifluoro-2-methyl-4-(propan-2-ylamino)butan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-methyl-4-(propan-2-ylamino)butan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-methyl-4-(propan-2-ylamino)butan-2-ol is CC(C)NCCC(C)(O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-methyl-4-(propan-2-ylamino)butan-2-ol?
The InChIKey is DQALDEPVYFQXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3NO/c1-6(2)12-5-4-7(3,13)8(9,10)11/h6,12-13H,4-5H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-2-methyl-4-(propan-2-ylamino)butan-2-ol?
1,1,1-trifluoro-2-methyl-4-(propan-2-ylamino)butan-2-ol has a molecular weight of 199.22 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-methyl-4-(propan-2-ylamino)butan-2-ol is sourced from PubChem (CID 80558961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).