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

C15H19F4NO2 — CID 162561659

IUPAC(2S)-2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(propan-2-ylamino)pentan-3-one
SMILESCCC(=O)[C@H](CNC(C)C)c1ccc(F)c(OC(F)(F)F)c1
InChIInChI=1S/C15H19F4NO2/c1-4-13(21)11(8-20-9(2)3)10-5-6-12(16)14(7-10)22-15(17,18)19/h5-7,9,11,20H,4,8H2,1-3H3/t11-/m1/s1
InChIKeyJGKAPVSZCWHYBG-LLVKDONJSA-N
MW321.31 g/mol
LogP3.79
Rot. Bonds7

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

(2S)-2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(propan-2-ylamino)pentan-3-one (PubChem CID 162561659) has the molecular formula C15H19F4NO2 and a molecular weight of 321.31 g/mol. Its IUPAC name is (2S)-2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(propan-2-ylamino)pentan-3-one.

Molecular Properties

Compound Name(2S)-2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(propan-2-ylamino)pentan-3-one
PubChem CID162561659
Molecular FormulaC15H19F4NO2
Molecular Weight321.31 g/mol
Exact Mass321.14
IUPAC Name(2S)-2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(propan-2-ylamino)pentan-3-one
SMILESCCC(=O)[C@H](CNC(C)C)c1ccc(F)c(OC(F)(F)F)c1
InChIInChI=1S/C15H19F4NO2/c1-4-13(21)11(8-20-9(2)3)10-5-6-12(16)14(7-10)22-15(17,18)19/h5-7,9,11,20H,4,8H2,1-3H3/t11-/m1/s1
InChIKeyJGKAPVSZCWHYBG-LLVKDONJSA-N
XLogP3.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-(propan-2-ylamino)pentan-3-one
CID 59670713
2-[4-fluoro-3-(trifluoromethoxy)phenyl]propanal
CID 174601594
1-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-1-one
CID 118851290
1-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]propan-2-one
CID 87669472
1-fluoro-4-(2-methylbutyl)-2-(trifluoromethoxy)benzene
CID 70852240
methyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoate
CID 166849593
1-fluoro-4-octan-4-yl-2-(trifluoromethoxy)benzene
CID 143474858
3-(4-chloro-3-fluorophenyl)-4-(propan-2-ylamino)butan-2-one
CID 66767599
(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one
CID 59671063
methyl 2-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]acetate
CID 170998947
2-(3,4-difluorophenyl)pentan-3-one
CID 79307864
ethane;4-ethyl-1-fluoro-2-(trifluoromethoxy)benzene
CID 143588899

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(propan-2-ylamino)pentan-3-one?
The IUPAC name of (2S)-2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(propan-2-ylamino)pentan-3-one (CID 162561659) is (2S)-2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(propan-2-ylamino)pentan-3-one.
What is the SMILES notation for (2S)-2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(propan-2-ylamino)pentan-3-one?
The canonical SMILES for (2S)-2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(propan-2-ylamino)pentan-3-one is CCC(=O)[C@H](CNC(C)C)c1ccc(F)c(OC(F)(F)F)c1.
What is the InChIKey of (2S)-2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(propan-2-ylamino)pentan-3-one?
The InChIKey is JGKAPVSZCWHYBG-LLVKDONJSA-N. The full InChI is InChI=1S/C15H19F4NO2/c1-4-13(21)11(8-20-9(2)3)10-5-6-12(16)14(7-10)22-15(17,18)19/h5-7,9,11,20H,4,8H2,1-3H3/t11-/m1/s1.
What are the key properties of (2S)-2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(propan-2-ylamino)pentan-3-one?
(2S)-2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(propan-2-ylamino)pentan-3-one has a molecular weight of 321.31 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(propan-2-ylamino)pentan-3-one is sourced from PubChem (CID 162561659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).