2-[6-fluoro-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalen-2-yl]acetic acid

C21H16F4O3 — CID 46205855

IUPAC2-[6-fluoro-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(F)cc2c1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H16F4O3/c1-12-15(10-20(26)27)9-14-4-5-16(22)11-19(14)18(12)8-13-2-6-17(7-3-13)28-21(23,24)25/h2-7,9,11H,8,10H2,1H3,(H,26,27)
InChIKeyXUBUXUGTAVDABU-UHFFFAOYSA-N
MW392.35 g/mol
LogP5.40
Rot. Bonds5

About 2-[6-fluoro-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalen-2-yl]acetic acid

2-[6-fluoro-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalen-2-yl]acetic acid (PubChem CID 46205855) has the molecular formula C21H16F4O3 and a molecular weight of 392.35 g/mol. Its IUPAC name is 2-[6-fluoro-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalen-2-yl]acetic acid
PubChem CID46205855
Molecular FormulaC21H16F4O3
Molecular Weight392.35 g/mol
Exact Mass392.10
IUPAC Name2-[6-fluoro-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(F)cc2c1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H16F4O3/c1-12-15(10-20(26)27)9-14-4-5-16(22)11-19(14)18(12)8-13-2-6-17(7-3-13)28-21(23,24)25/h2-7,9,11H,8,10H2,1H3,(H,26,27)
InChIKeyXUBUXUGTAVDABU-UHFFFAOYSA-N
XLogP5.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.35
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[6-fluoro-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalen-2-yl]acetic acid;4,4,5,5-tetramethyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,2-dioxaborolane
CID 162265756
3-[[3-(carboxymethyl)-7-fluoro-2-methylnaphthalen-1-yl]methyl]benzoic acid
CID 140551756
methyl 2-[6-fluoro-3-methyl-4-[(4-phenylmethoxyphenyl)methyl]naphthalen-2-yl]acetate
CID 59350813
2-[6-fluoro-3-methyl-4-[(4-pyrimidin-5-ylphenyl)methyl]naphthalen-2-yl]acetic acid
CID 46205536
2-[6-fluoro-3-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid
CID 71712137
methyl 2-[6-fluoro-3-methyl-4-[(4-methylsulfanylphenyl)methyl]naphthalen-2-yl]acetate
CID 143993118
methyl 2-[6-fluoro-3-methyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]naphthalen-2-yl]acetate
CID 59350850
2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
CID 46203582
6-chloro-7-fluoro-1-hydroxy-2-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]quinolin-4-one
CID 171484548
2-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]acetic acid
CID 134620292
2-[4-(4-ethylsulfanyl-2-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
CID 143993020
1-(2-amino-5-fluorophenyl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 66660404

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalen-2-yl]acetic acid (CID 46205855) is 2-[6-fluoro-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalen-2-yl]acetic acid is Cc1c(CC(=O)O)cc2ccc(F)cc2c1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[6-fluoro-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalen-2-yl]acetic acid?
The InChIKey is XUBUXUGTAVDABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4O3/c1-12-15(10-20(26)27)9-14-4-5-16(22)11-19(14)18(12)8-13-2-6-17(7-3-13)28-21(23,24)25/h2-7,9,11H,8,10H2,1H3,(H,26,27).
What are the key properties of 2-[6-fluoro-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalen-2-yl]acetic acid?
2-[6-fluoro-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalen-2-yl]acetic acid has a molecular weight of 392.35 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalen-2-yl]acetic acid is sourced from PubChem (CID 46205855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).