(2S)-2-(tert-butylamino)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one

C18H26F3NO — CID 155649527

IUPAC(2S)-2-(tert-butylamino)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one
SMILESCC(C)(C)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)C(C)(C)C
InChIInChI=1S/C18H26F3NO/c1-16(2,3)15(23)14(22-17(4,5)6)11-12-7-9-13(10-8-12)18(19,20)21/h7-10,14,22H,11H2,1-6H3/t14-/m0/s1
InChIKeyUBNGIUQASGPXKQ-AWEZNQCLSA-N
MW329.41 g/mol
LogP4.62
Rot. Bonds4

About (2S)-2-(tert-butylamino)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one

(2S)-2-(tert-butylamino)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one (PubChem CID 155649527) has the molecular formula C18H26F3NO and a molecular weight of 329.41 g/mol. Its IUPAC name is (2S)-2-(tert-butylamino)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one.

Molecular Properties

Compound Name(2S)-2-(tert-butylamino)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one
PubChem CID155649527
Molecular FormulaC18H26F3NO
Molecular Weight329.41 g/mol
Exact Mass329.20
IUPAC Name(2S)-2-(tert-butylamino)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one
SMILESCC(C)(C)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)C(C)(C)C
InChIInChI=1S/C18H26F3NO/c1-16(2,3)15(23)14(22-17(4,5)6)11-12-7-9-13(10-8-12)18(19,20)21/h7-10,14,22H,11H2,1-6H3/t14-/m0/s1
InChIKeyUBNGIUQASGPXKQ-AWEZNQCLSA-N
XLogP4.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-acetylphenyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one
CID 20821100
2-(tert-butylamino)-1-[4-(hydroxyamino)phenyl]-4,4-dimethylpentan-3-one;uranium
CID 58455901
2-bromo-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one
CID 62394805
(2S)-2-(ethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 175779531
tert-butyl N-[1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 155783295
(2S)-1-[4-(aminomethyl)phenyl]-4,4-dimethyl-2-(2-methylpentan-2-ylamino)pentan-3-one
CID 134590723
(2S)-2-(tert-butylamino)-3-phenylpropanoic acid;hydrochloride
CID 66836735
propan-2-yl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 57410557
2-amino-2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid
CID 150251165
N-(3-aminobutyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 119495884
tert-butyl N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 143988423
2-methyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 104845048

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(tert-butylamino)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one?
The IUPAC name of (2S)-2-(tert-butylamino)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one (CID 155649527) is (2S)-2-(tert-butylamino)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one.
What is the SMILES notation for (2S)-2-(tert-butylamino)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one?
The canonical SMILES for (2S)-2-(tert-butylamino)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one is CC(C)(C)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)C(C)(C)C.
What is the InChIKey of (2S)-2-(tert-butylamino)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one?
The InChIKey is UBNGIUQASGPXKQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26F3NO/c1-16(2,3)15(23)14(22-17(4,5)6)11-12-7-9-13(10-8-12)18(19,20)21/h7-10,14,22H,11H2,1-6H3/t14-/m0/s1.
What are the key properties of (2S)-2-(tert-butylamino)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one?
(2S)-2-(tert-butylamino)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one has a molecular weight of 329.41 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(tert-butylamino)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one is sourced from PubChem (CID 155649527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).