(3S)-5,5,5-trifluoro-3-[[(1R)-1-phenylethyl]amino]-4-(trifluoromethyl)pentan-2-one;hydrochloride

C14H16ClF6NO — CID 169425530

IUPAC(3S)-5,5,5-trifluoro-3-[[(1R)-1-phenylethyl]amino]-4-(trifluoromethyl)pentan-2-one;hydrochloride
SMILESCC(=O)[C@@H](N[C@H](C)c1ccccc1)C(C(F)(F)F)C(F)(F)F.Cl
InChIInChI=1S/C14H15F6NO.ClH/c1-8(10-6-4-3-5-7-10)21-11(9(2)22)12(13(15,16)17)14(18,19)20;/h3-8,11-12,21H,1-2H3;1H/t8-,11-;/m1./s1
InChIKeyXRXMGEBBWAZIGS-JHQAJZDGSA-N
MW363.73 g/mol
LogP4.46
Rot. Bonds5

About (3S)-5,5,5-trifluoro-3-[[(1R)-1-phenylethyl]amino]-4-(trifluoromethyl)pentan-2-one;hydrochloride

(3S)-5,5,5-trifluoro-3-[[(1R)-1-phenylethyl]amino]-4-(trifluoromethyl)pentan-2-one;hydrochloride (PubChem CID 169425530) has the molecular formula C14H16ClF6NO and a molecular weight of 363.73 g/mol. Its IUPAC name is (3S)-5,5,5-trifluoro-3-[[(1R)-1-phenylethyl]amino]-4-(trifluoromethyl)pentan-2-one;hydrochloride.

Molecular Properties

Compound Name(3S)-5,5,5-trifluoro-3-[[(1R)-1-phenylethyl]amino]-4-(trifluoromethyl)pentan-2-one;hydrochloride
PubChem CID169425530
Molecular FormulaC14H16ClF6NO
Molecular Weight363.73 g/mol
Exact Mass363.08
IUPAC Name(3S)-5,5,5-trifluoro-3-[[(1R)-1-phenylethyl]amino]-4-(trifluoromethyl)pentan-2-one;hydrochloride
SMILESCC(=O)[C@@H](N[C@H](C)c1ccccc1)C(C(F)(F)F)C(F)(F)F.Cl
InChIInChI=1S/C14H15F6NO.ClH/c1-8(10-6-4-3-5-7-10)21-11(9(2)22)12(13(15,16)17)14(18,19)20;/h3-8,11-12,21H,1-2H3;1H/t8-,11-;/m1./s1
InChIKeyXRXMGEBBWAZIGS-JHQAJZDGSA-N
XLogP4.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.73
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-5,5,5-trifluoro-3-[[(1R)-1-phenylethyl]amino]-4-(trifluoromethyl)pentan-2-one;hydrochloride?
The IUPAC name of (3S)-5,5,5-trifluoro-3-[[(1R)-1-phenylethyl]amino]-4-(trifluoromethyl)pentan-2-one;hydrochloride (CID 169425530) is (3S)-5,5,5-trifluoro-3-[[(1R)-1-phenylethyl]amino]-4-(trifluoromethyl)pentan-2-one;hydrochloride.
What is the SMILES notation for (3S)-5,5,5-trifluoro-3-[[(1R)-1-phenylethyl]amino]-4-(trifluoromethyl)pentan-2-one;hydrochloride?
The canonical SMILES for (3S)-5,5,5-trifluoro-3-[[(1R)-1-phenylethyl]amino]-4-(trifluoromethyl)pentan-2-one;hydrochloride is CC(=O)[C@@H](N[C@H](C)c1ccccc1)C(C(F)(F)F)C(F)(F)F.Cl.
What is the InChIKey of (3S)-5,5,5-trifluoro-3-[[(1R)-1-phenylethyl]amino]-4-(trifluoromethyl)pentan-2-one;hydrochloride?
The InChIKey is XRXMGEBBWAZIGS-JHQAJZDGSA-N. The full InChI is InChI=1S/C14H15F6NO.ClH/c1-8(10-6-4-3-5-7-10)21-11(9(2)22)12(13(15,16)17)14(18,19)20;/h3-8,11-12,21H,1-2H3;1H/t8-,11-;/m1./s1.
What are the key properties of (3S)-5,5,5-trifluoro-3-[[(1R)-1-phenylethyl]amino]-4-(trifluoromethyl)pentan-2-one;hydrochloride?
(3S)-5,5,5-trifluoro-3-[[(1R)-1-phenylethyl]amino]-4-(trifluoromethyl)pentan-2-one;hydrochloride has a molecular weight of 363.73 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5,5,5-trifluoro-3-[[(1R)-1-phenylethyl]amino]-4-(trifluoromethyl)pentan-2-one;hydrochloride is sourced from PubChem (CID 169425530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).