4,4,4-trifluoro-2-(1-phenylethylamino)-3-(trifluoromethyl)butan-1-ol

C13H15F6NO — CID 23585140

IUPAC4,4,4-trifluoro-2-(1-phenylethylamino)-3-(trifluoromethyl)butan-1-ol
SMILESCC(NC(CO)C(C(F)(F)F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C13H15F6NO/c1-8(9-5-3-2-4-6-9)20-10(7-21)11(12(14,15)16)13(17,18)19/h2-6,8,10-11,20-21H,7H2,1H3
InChIKeyMQYKIBBAOQXICW-UHFFFAOYSA-N
MW315.26 g/mol
LogP3.44
Rot. Bonds5

About 4,4,4-trifluoro-2-(1-phenylethylamino)-3-(trifluoromethyl)butan-1-ol

4,4,4-trifluoro-2-(1-phenylethylamino)-3-(trifluoromethyl)butan-1-ol (PubChem CID 23585140) has the molecular formula C13H15F6NO and a molecular weight of 315.26 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-(1-phenylethylamino)-3-(trifluoromethyl)butan-1-ol.

Molecular Properties

Compound Name4,4,4-trifluoro-2-(1-phenylethylamino)-3-(trifluoromethyl)butan-1-ol
PubChem CID23585140
Molecular FormulaC13H15F6NO
Molecular Weight315.26 g/mol
Exact Mass315.11
IUPAC Name4,4,4-trifluoro-2-(1-phenylethylamino)-3-(trifluoromethyl)butan-1-ol
SMILESCC(NC(CO)C(C(F)(F)F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C13H15F6NO/c1-8(9-5-3-2-4-6-9)20-10(7-21)11(12(14,15)16)13(17,18)19/h2-6,8,10-11,20-21H,7H2,1H3
InChIKeyMQYKIBBAOQXICW-UHFFFAOYSA-N
XLogP3.44
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.26
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-1,1,1-trifluoro-N-[(1R)-1-phenylethyl]-2-(trifluoromethyl)pentan-3-amine
CID 58952994
(2S,3R)-3-(1-phenylethylamino)butane-1,2,4-triol
CID 70991072
3-methyl-2-[1-(4-phenylphenyl)ethylamino]butan-1-ol
CID 79236662
(2S)-2-phenyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]ethanol
CID 111521938
(2R)-2-[[(1S)-1-phenylethyl]amino]butane-1,4-diol
CID 14041040
3,3,3-trifluoro-1-phenyl-N-(1-phenylethyl)propan-1-amine
CID 43755979
3-hydroxy-2-(1-phenylethylamino)propanoic acid
CID 15922108
(4R,5R)-2,7-dimethyl-4-N,5-N-bis[(1S)-1-phenylethyl]octa-1,7-diene-4,5-diamine
CID 101057436
2-[1-(4-fluorophenyl)ethylamino]-2-phenylethanol
CID 55158651
3,3-diphenyl-2-(propan-2-ylamino)propan-1-ol
CID 107292892
2,2,2-trifluoro-N-[(1R)-1-(4-methylphenyl)ethyl]-1-phenylethanamine
CID 81348788
1,1,1-trifluoro-3-[[(1R)-1-phenylethyl]amino]propan-2-ol
CID 78954039

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-2-(1-phenylethylamino)-3-(trifluoromethyl)butan-1-ol?
The IUPAC name of 4,4,4-trifluoro-2-(1-phenylethylamino)-3-(trifluoromethyl)butan-1-ol (CID 23585140) is 4,4,4-trifluoro-2-(1-phenylethylamino)-3-(trifluoromethyl)butan-1-ol.
What is the SMILES notation for 4,4,4-trifluoro-2-(1-phenylethylamino)-3-(trifluoromethyl)butan-1-ol?
The canonical SMILES for 4,4,4-trifluoro-2-(1-phenylethylamino)-3-(trifluoromethyl)butan-1-ol is CC(NC(CO)C(C(F)(F)F)C(F)(F)F)c1ccccc1.
What is the InChIKey of 4,4,4-trifluoro-2-(1-phenylethylamino)-3-(trifluoromethyl)butan-1-ol?
The InChIKey is MQYKIBBAOQXICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F6NO/c1-8(9-5-3-2-4-6-9)20-10(7-21)11(12(14,15)16)13(17,18)19/h2-6,8,10-11,20-21H,7H2,1H3.
What are the key properties of 4,4,4-trifluoro-2-(1-phenylethylamino)-3-(trifluoromethyl)butan-1-ol?
4,4,4-trifluoro-2-(1-phenylethylamino)-3-(trifluoromethyl)butan-1-ol has a molecular weight of 315.26 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-2-(1-phenylethylamino)-3-(trifluoromethyl)butan-1-ol is sourced from PubChem (CID 23585140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).