(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-(propan-2-ylamino)pentan-3-one

C16H21F4NO2 — CID 59670713

IUPAC(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-(propan-2-ylamino)pentan-3-one
SMILESCC(C)NC[C@@H](C(=O)C(C)C)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C16H21F4NO2/c1-9(2)15(22)12(8-21-10(3)4)11-5-6-14(13(17)7-11)23-16(18,19)20/h5-7,9-10,12,21H,8H2,1-4H3/t12-/m1/s1
InChIKeyPHOCPUUBPRCBKG-GFCCVEGCSA-N
MW335.34 g/mol
LogP4.03
Rot. Bonds7

About (2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-(propan-2-ylamino)pentan-3-one

(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-(propan-2-ylamino)pentan-3-one (PubChem CID 59670713) has the molecular formula C16H21F4NO2 and a molecular weight of 335.34 g/mol. Its IUPAC name is (2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-(propan-2-ylamino)pentan-3-one.

Molecular Properties

Compound Name(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-(propan-2-ylamino)pentan-3-one
PubChem CID59670713
Molecular FormulaC16H21F4NO2
Molecular Weight335.34 g/mol
Exact Mass335.15
IUPAC Name(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-(propan-2-ylamino)pentan-3-one
SMILESCC(C)NC[C@@H](C(=O)C(C)C)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C16H21F4NO2/c1-9(2)15(22)12(8-21-10(3)4)11-5-6-14(13(17)7-11)23-16(18,19)20/h5-7,9-10,12,21H,8H2,1-4H3/t12-/m1/s1
InChIKeyPHOCPUUBPRCBKG-GFCCVEGCSA-N
XLogP4.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one
CID 59671063
(2S)-2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(propan-2-ylamino)pentan-3-one
CID 162561659
(2S)-2-(4-bromophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one
CID 59671117
1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanamine
CID 118989596
6-chloro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]hexanoic acid
CID 58110102
1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-one
CID 146009340
3-(4-chloro-3-fluorophenyl)-4-(propan-2-ylamino)butan-2-one
CID 66767599
N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171883930
(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylbutan-1-amine
CID 171227924
1-(4-ethoxy-3-fluorophenyl)-2-(propan-2-ylamino)ethanol
CID 112512391
(1S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropan-2-ol;hydrochloride
CID 121361674
4-[(3R)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one
CID 149210702

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-(propan-2-ylamino)pentan-3-one?
The IUPAC name of (2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-(propan-2-ylamino)pentan-3-one (CID 59670713) is (2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-(propan-2-ylamino)pentan-3-one.
What is the SMILES notation for (2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-(propan-2-ylamino)pentan-3-one?
The canonical SMILES for (2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-(propan-2-ylamino)pentan-3-one is CC(C)NC[C@@H](C(=O)C(C)C)c1ccc(OC(F)(F)F)c(F)c1.
What is the InChIKey of (2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-(propan-2-ylamino)pentan-3-one?
The InChIKey is PHOCPUUBPRCBKG-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21F4NO2/c1-9(2)15(22)12(8-21-10(3)4)11-5-6-14(13(17)7-11)23-16(18,19)20/h5-7,9-10,12,21H,8H2,1-4H3/t12-/m1/s1.
What are the key properties of (2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-(propan-2-ylamino)pentan-3-one?
(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-(propan-2-ylamino)pentan-3-one has a molecular weight of 335.34 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-(propan-2-ylamino)pentan-3-one is sourced from PubChem (CID 59670713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).