6,6,6-trifluoro-3-[(3-methoxyphenyl)methyl]hexanoic acid

C14H17F3O3 — CID 68539848

IUPAC6,6,6-trifluoro-3-[(3-methoxyphenyl)methyl]hexanoic acid
SMILESCOc1cccc(CC(CCC(F)(F)F)CC(=O)O)c1
InChIInChI=1S/C14H17F3O3/c1-20-12-4-2-3-10(8-12)7-11(9-13(18)19)5-6-14(15,16)17/h2-4,8,11H,5-7,9H2,1H3,(H,18,19)
InChIKeyFFYIFGBCGYOIKA-UHFFFAOYSA-N
MW290.28 g/mol
LogP3.67
Rot. Bonds7

About 6,6,6-trifluoro-3-[(3-methoxyphenyl)methyl]hexanoic acid

6,6,6-trifluoro-3-[(3-methoxyphenyl)methyl]hexanoic acid (PubChem CID 68539848) has the molecular formula C14H17F3O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is 6,6,6-trifluoro-3-[(3-methoxyphenyl)methyl]hexanoic acid.

Molecular Properties

Compound Name6,6,6-trifluoro-3-[(3-methoxyphenyl)methyl]hexanoic acid
PubChem CID68539848
Molecular FormulaC14H17F3O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Name6,6,6-trifluoro-3-[(3-methoxyphenyl)methyl]hexanoic acid
SMILESCOc1cccc(CC(CCC(F)(F)F)CC(=O)O)c1
InChIInChI=1S/C14H17F3O3/c1-20-12-4-2-3-10(8-12)7-11(9-13(18)19)5-6-14(15,16)17/h2-4,8,11H,5-7,9H2,1H3,(H,18,19)
InChIKeyFFYIFGBCGYOIKA-UHFFFAOYSA-N
XLogP3.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 6,6,6-trifluoro-3-[(3-methoxyphenyl)methyl]hexanoate
CID 68537268
3-[[2-(3-methoxyphenyl)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 67361234
1-[2-(bromomethyl)-5,5-dimethylhexyl]-3-methoxybenzene
CID 66041331
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
2,2,2-trifluoro-N-[1-iodo-2-(3-methoxyphenyl)ethyl]acetamide
CID 87198621
1-methoxy-3-(2-methoxypropyl)benzene
CID 56987806
(3S,5R)-3-(aminomethyl)-7-(3-methoxyphenyl)-5-methylheptanoic acid
CID 53241285
3-[(3-methoxyphenyl)methoxy]butanoic acid
CID 43536105
4-methoxy-2-[(3-methoxyphenyl)methyl]butanoic acid
CID 60793375
1,1,1-trifluoro-3-(3-methoxyphenyl)propan-2-one
CID 24726859
4,4,4-trifluoro-1-(3-methoxyphenyl)-3-(trifluoromethyl)butan-2-one
CID 103311417
N-[1-(3-methoxyphenyl)propan-2-yl]acetamide
CID 541954

Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-3-[(3-methoxyphenyl)methyl]hexanoic acid?
The IUPAC name of 6,6,6-trifluoro-3-[(3-methoxyphenyl)methyl]hexanoic acid (CID 68539848) is 6,6,6-trifluoro-3-[(3-methoxyphenyl)methyl]hexanoic acid.
What is the SMILES notation for 6,6,6-trifluoro-3-[(3-methoxyphenyl)methyl]hexanoic acid?
The canonical SMILES for 6,6,6-trifluoro-3-[(3-methoxyphenyl)methyl]hexanoic acid is COc1cccc(CC(CCC(F)(F)F)CC(=O)O)c1.
What is the InChIKey of 6,6,6-trifluoro-3-[(3-methoxyphenyl)methyl]hexanoic acid?
The InChIKey is FFYIFGBCGYOIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O3/c1-20-12-4-2-3-10(8-12)7-11(9-13(18)19)5-6-14(15,16)17/h2-4,8,11H,5-7,9H2,1H3,(H,18,19).
What are the key properties of 6,6,6-trifluoro-3-[(3-methoxyphenyl)methyl]hexanoic acid?
6,6,6-trifluoro-3-[(3-methoxyphenyl)methyl]hexanoic acid has a molecular weight of 290.28 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-3-[(3-methoxyphenyl)methyl]hexanoic acid is sourced from PubChem (CID 68539848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).