2-fluoro-6-methyl-4-[3-(trifluoromethyl)morpholin-4-yl]benzoic acid

C13H13F4NO3 — CID 146567234

IUPAC2-fluoro-6-methyl-4-[3-(trifluoromethyl)morpholin-4-yl]benzoic acid
SMILESCc1cc(N2CCOCC2C(F)(F)F)cc(F)c1C(=O)O
InChIInChI=1S/C13H13F4NO3/c1-7-4-8(5-9(14)11(7)12(19)20)18-2-3-21-6-10(18)13(15,16)17/h4-5,10H,2-3,6H2,1H3,(H,19,20)
InChIKeyWFBAVWQRHHFKCZ-UHFFFAOYSA-N
MW307.24 g/mol
LogP2.60
Rot. Bonds2

About 2-fluoro-6-methyl-4-[3-(trifluoromethyl)morpholin-4-yl]benzoic acid

2-fluoro-6-methyl-4-[3-(trifluoromethyl)morpholin-4-yl]benzoic acid (PubChem CID 146567234) has the molecular formula C13H13F4NO3 and a molecular weight of 307.24 g/mol. Its IUPAC name is 2-fluoro-6-methyl-4-[3-(trifluoromethyl)morpholin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-methyl-4-[3-(trifluoromethyl)morpholin-4-yl]benzoic acid
PubChem CID146567234
Molecular FormulaC13H13F4NO3
Molecular Weight307.24 g/mol
Exact Mass307.08
IUPAC Name2-fluoro-6-methyl-4-[3-(trifluoromethyl)morpholin-4-yl]benzoic acid
SMILESCc1cc(N2CCOCC2C(F)(F)F)cc(F)c1C(=O)O
InChIInChI=1S/C13H13F4NO3/c1-7-4-8(5-9(14)11(7)12(19)20)18-2-3-21-6-10(18)13(15,16)17/h4-5,10H,2-3,6H2,1H3,(H,19,20)
InChIKeyWFBAVWQRHHFKCZ-UHFFFAOYSA-N
XLogP2.60
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(trifluoromethyl)morpholin-4-yl]benzoic acid
CID 174551516
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(1,4,5-trimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid
CID 160670244
2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(4,5-dimethylpyrimidin-2-yl)naphthalen-1-yl]propanoic acid
CID 146584683
methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methyl-4-(4,5,6-trimethyl-3-oxopyrazin-2-yl)phenyl]propanoate
CID 159592650
2-fluoro-6-methyl-N-[(2S)-1-[4-(1-methyl-2,4-dioxo-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-3-yl)phenyl]-3-oxopentan-2-yl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide
CID 158351907
2-fluoro-6-methyl-N-[(2S)-1-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]-3-oxopentan-2-yl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide
CID 158503850
(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)quinolin-5-yl]propanoic acid
CID 146615538
2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid
CID 146567002
(2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
CID 166721223
2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]acetic acid;ethane;1-methyl-3-(4-methylphenyl)-1,6-naphthyridin-2-one
CID 156638544
ethane;1-(2-fluoro-6-methyl-4-morpholin-4-ylphenyl)ethanone
CID 177031956
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(2,6-dimethyl-3-oxopyridazin-4-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid
CID 146614916

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-methyl-4-[3-(trifluoromethyl)morpholin-4-yl]benzoic acid?
The IUPAC name of 2-fluoro-6-methyl-4-[3-(trifluoromethyl)morpholin-4-yl]benzoic acid (CID 146567234) is 2-fluoro-6-methyl-4-[3-(trifluoromethyl)morpholin-4-yl]benzoic acid.
What is the SMILES notation for 2-fluoro-6-methyl-4-[3-(trifluoromethyl)morpholin-4-yl]benzoic acid?
The canonical SMILES for 2-fluoro-6-methyl-4-[3-(trifluoromethyl)morpholin-4-yl]benzoic acid is Cc1cc(N2CCOCC2C(F)(F)F)cc(F)c1C(=O)O.
What is the InChIKey of 2-fluoro-6-methyl-4-[3-(trifluoromethyl)morpholin-4-yl]benzoic acid?
The InChIKey is WFBAVWQRHHFKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4NO3/c1-7-4-8(5-9(14)11(7)12(19)20)18-2-3-21-6-10(18)13(15,16)17/h4-5,10H,2-3,6H2,1H3,(H,19,20).
What are the key properties of 2-fluoro-6-methyl-4-[3-(trifluoromethyl)morpholin-4-yl]benzoic acid?
2-fluoro-6-methyl-4-[3-(trifluoromethyl)morpholin-4-yl]benzoic acid has a molecular weight of 307.24 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-methyl-4-[3-(trifluoromethyl)morpholin-4-yl]benzoic acid is sourced from PubChem (CID 146567234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).