3-(propan-2-ylamino)-1-[2-(trifluoromethoxy)phenyl]propan-1-one

C13H16F3NO2 — CID 116556380

IUPAC3-(propan-2-ylamino)-1-[2-(trifluoromethoxy)phenyl]propan-1-one
SMILESCC(C)NCCC(=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-9(2)17-8-7-11(18)10-5-3-4-6-12(10)19-13(14,15)16/h3-6,9,17H,7-8H2,1-2H3
InChIKeyQSCBZJWKCMDAII-UHFFFAOYSA-N
MW275.27 g/mol
LogP3.16
Rot. Bonds6

About 3-(propan-2-ylamino)-1-[2-(trifluoromethoxy)phenyl]propan-1-one

3-(propan-2-ylamino)-1-[2-(trifluoromethoxy)phenyl]propan-1-one (PubChem CID 116556380) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 3-(propan-2-ylamino)-1-[2-(trifluoromethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name3-(propan-2-ylamino)-1-[2-(trifluoromethoxy)phenyl]propan-1-one
PubChem CID116556380
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name3-(propan-2-ylamino)-1-[2-(trifluoromethoxy)phenyl]propan-1-one
SMILESCC(C)NCCC(=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-9(2)17-8-7-11(18)10-5-3-4-6-12(10)19-13(14,15)16/h3-6,9,17H,7-8H2,1-2H3
InChIKeyQSCBZJWKCMDAII-UHFFFAOYSA-N
XLogP3.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methoxy-1-[2-(trifluoromethoxy)phenyl]butan-1-one
CID 65094401
2-(dimethylamino)-1-[2-(trifluoromethoxy)phenyl]ethanone
CID 79018019
N-(3-methylbutan-2-yl)-2-(trifluoromethoxy)benzamide
CID 164554378
2-cyclopentyl-1-[2-(trifluoromethoxy)phenyl]ethanone
CID 114970289
3-(aminomethyl)-1-[2-(trifluoromethoxy)phenyl]pentan-1-one
CID 116596193
2-(propan-2-ylamino)-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 60703769
2-(trifluoromethoxy)benzoate
CID 6933714
3-pyridin-3-yl-1-[2-(trifluoromethoxy)phenyl]propan-1-one
CID 105094623
N,N-dimethyl-2-(trifluoromethoxy)benzamide
CID 133060382
1-[2-[2-(trifluoromethoxy)phenyl]phenyl]ethanone
CID 16768650
4-(propan-2-ylamino)-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 60850049
2-methoxy-3,3-dimethyl-1-[2-(trifluoromethoxy)phenyl]butan-1-one
CID 116709655

Frequently Asked Questions

What is the IUPAC name of 3-(propan-2-ylamino)-1-[2-(trifluoromethoxy)phenyl]propan-1-one?
The IUPAC name of 3-(propan-2-ylamino)-1-[2-(trifluoromethoxy)phenyl]propan-1-one (CID 116556380) is 3-(propan-2-ylamino)-1-[2-(trifluoromethoxy)phenyl]propan-1-one.
What is the SMILES notation for 3-(propan-2-ylamino)-1-[2-(trifluoromethoxy)phenyl]propan-1-one?
The canonical SMILES for 3-(propan-2-ylamino)-1-[2-(trifluoromethoxy)phenyl]propan-1-one is CC(C)NCCC(=O)c1ccccc1OC(F)(F)F.
What is the InChIKey of 3-(propan-2-ylamino)-1-[2-(trifluoromethoxy)phenyl]propan-1-one?
The InChIKey is QSCBZJWKCMDAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-9(2)17-8-7-11(18)10-5-3-4-6-12(10)19-13(14,15)16/h3-6,9,17H,7-8H2,1-2H3.
What are the key properties of 3-(propan-2-ylamino)-1-[2-(trifluoromethoxy)phenyl]propan-1-one?
3-(propan-2-ylamino)-1-[2-(trifluoromethoxy)phenyl]propan-1-one has a molecular weight of 275.27 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propan-2-ylamino)-1-[2-(trifluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 116556380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).