2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetic acid;methyl 2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetate

C19H14F8O6 — CID 158311661

IUPAC2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetic acid;methyl 2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetate
SMILESCOC(=O)Cc1ccc(F)c(OC(F)(F)F)c1.O=C(O)Cc1ccc(F)c(OC(F)(F)F)c1
InChIInChI=1S/C10H8F4O3.C9H6F4O3/c1-16-9(15)5-6-2-3-7(11)8(4-6)17-10(12,13)14;10-6-2-1-5(4-8(14)15)3-7(6)16-9(11,12)13/h2-4H,5H2,1H3;1-3H,4H2,(H,14,15)
InChIKeyGNTCZHPYPWVUCF-UHFFFAOYSA-N
MW490.30 g/mol
LogP4.79
Rot. Bonds6

About 2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetic acid;methyl 2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetate

2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetic acid;methyl 2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetate (PubChem CID 158311661) has the molecular formula C19H14F8O6 and a molecular weight of 490.30 g/mol. Its IUPAC name is 2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetic acid;methyl 2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetate.

Molecular Properties

Compound Name2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetic acid;methyl 2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetate
PubChem CID158311661
Molecular FormulaC19H14F8O6
Molecular Weight490.30 g/mol
Exact Mass490.07
IUPAC Name2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetic acid;methyl 2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetate
SMILESCOC(=O)Cc1ccc(F)c(OC(F)(F)F)c1.O=C(O)Cc1ccc(F)c(OC(F)(F)F)c1
InChIInChI=1S/C10H8F4O3.C9H6F4O3/c1-16-9(15)5-6-2-3-7(11)8(4-6)17-10(12,13)14;10-6-2-1-5(4-8(14)15)3-7(6)16-9(11,12)13/h2-4H,5H2,1H3;1-3H,4H2,(H,14,15)
InChIKeyGNTCZHPYPWVUCF-UHFFFAOYSA-N
XLogP4.79
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.30
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-iodo-3-(trifluoromethoxy)phenyl]acetic acid
CID 170998285
2-[4-(difluoromethyl)-3-(trifluoromethoxy)phenyl]acetic acid
CID 170998831
2-fluoro-4-(2-methoxy-2-oxoethyl)benzoic acid
CID 163291974
1-[4-fluoro-3-(trifluoromethoxy)phenyl]-N-methylmethanamine
CID 70907082
ethane;4-ethyl-1-fluoro-2-(trifluoromethoxy)benzene
CID 143588899
[2-fluoro-5-(2-methoxy-2-oxoethyl)phenyl]boronic acid
CID 130058671
methyl 2-[4-methyl-2-(trifluoromethoxy)phenyl]acetate
CID 170997204
2-(4-hydroxyphenyl)acetic acid;methyl 2-(4-hydroxyphenyl)acetate
CID 159047656
methyl 2-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]acetate
CID 170999571
ethyl 2-[4-hydroxy-3-(trifluoromethoxy)phenyl]acetate
CID 134638973
4-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]butanoic acid
CID 110834525
2-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorophenyl]acetic acid
CID 171896129

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetic acid;methyl 2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetate?
The IUPAC name of 2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetic acid;methyl 2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetate (CID 158311661) is 2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetic acid;methyl 2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetate.
What is the SMILES notation for 2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetic acid;methyl 2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetate?
The canonical SMILES for 2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetic acid;methyl 2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetate is COC(=O)Cc1ccc(F)c(OC(F)(F)F)c1.O=C(O)Cc1ccc(F)c(OC(F)(F)F)c1.
What is the InChIKey of 2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetic acid;methyl 2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetate?
The InChIKey is GNTCZHPYPWVUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F4O3.C9H6F4O3/c1-16-9(15)5-6-2-3-7(11)8(4-6)17-10(12,13)14;10-6-2-1-5(4-8(14)15)3-7(6)16-9(11,12)13/h2-4H,5H2,1H3;1-3H,4H2,(H,14,15).
What are the key properties of 2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetic acid;methyl 2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetate?
2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetic acid;methyl 2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetate has a molecular weight of 490.30 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetic acid;methyl 2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetate is sourced from PubChem (CID 158311661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).