4-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-1,4-oxazepan-3-one

C15H18F3NO2 — CID 163704628

IUPAC4-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-1,4-oxazepan-3-one
SMILESCC(Cc1cccc(C(F)(F)F)c1)N1CCCOCC1=O
InChIInChI=1S/C15H18F3NO2/c1-11(19-6-3-7-21-10-14(19)20)8-12-4-2-5-13(9-12)15(16,17)18/h2,4-5,9,11H,3,6-8,10H2,1H3
InChIKeyKDZWJOWNAWVLTM-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.89
Rot. Bonds3

About 4-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-1,4-oxazepan-3-one

4-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-1,4-oxazepan-3-one (PubChem CID 163704628) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 4-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-1,4-oxazepan-3-one.

Molecular Properties

Compound Name4-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-1,4-oxazepan-3-one
PubChem CID163704628
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name4-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-1,4-oxazepan-3-one
SMILESCC(Cc1cccc(C(F)(F)F)c1)N1CCCOCC1=O
InChIInChI=1S/C15H18F3NO2/c1-11(19-6-3-7-21-10-14(19)20)8-12-4-2-5-13(9-12)15(16,17)18/h2,4-5,9,11H,3,6-8,10H2,1H3
InChIKeyKDZWJOWNAWVLTM-UHFFFAOYSA-N
XLogP2.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(trifluoromethyl)phenyl]-4-[(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperazine
CID 1375720
1-phenyl-4-[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperazine
CID 782196
1-(2-bromopropyl)-3-(trifluoromethyl)benzene
CID 14025642
[(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]azanium
CID 38988975
1-(2-iodopropyl)-3-(trifluoromethyl)benzene
CID 135032501
2-(3-oxomorpholin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetamide
CID 166268831
4-methyl-N-[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperazin-1-amine
CID 7443492
2-[4-[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperazin-1-yl]pyrimidine
CID 30980798
(2S)-N-(2-piperidin-1-ylethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 757431
N-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 35272557
carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884
5-[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
CID 95146921

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-1,4-oxazepan-3-one?
The IUPAC name of 4-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-1,4-oxazepan-3-one (CID 163704628) is 4-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-1,4-oxazepan-3-one.
What is the SMILES notation for 4-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-1,4-oxazepan-3-one?
The canonical SMILES for 4-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-1,4-oxazepan-3-one is CC(Cc1cccc(C(F)(F)F)c1)N1CCCOCC1=O.
What is the InChIKey of 4-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-1,4-oxazepan-3-one?
The InChIKey is KDZWJOWNAWVLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-11(19-6-3-7-21-10-14(19)20)8-12-4-2-5-13(9-12)15(16,17)18/h2,4-5,9,11H,3,6-8,10H2,1H3.
What are the key properties of 4-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-1,4-oxazepan-3-one?
4-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-1,4-oxazepan-3-one has a molecular weight of 301.31 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-1,4-oxazepan-3-one is sourced from PubChem (CID 163704628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).