3,3,3-trifluoro-2-[(3-methoxycyclohexyl)oxymethyl]propanoic acid

C11H17F3O4 — CID 103372348

IUPAC3,3,3-trifluoro-2-[(3-methoxycyclohexyl)oxymethyl]propanoic acid
SMILESCOC1CCCC(OCC(C(=O)O)C(F)(F)F)C1
InChIInChI=1S/C11H17F3O4/c1-17-7-3-2-4-8(5-7)18-6-9(10(15)16)11(12,13)14/h7-9H,2-6H2,1H3,(H,15,16)
InChIKeyIOVHTGPRPAJTNI-UHFFFAOYSA-N
MW270.25 g/mol
LogP2.22
Rot. Bonds5

About 3,3,3-trifluoro-2-[(3-methoxycyclohexyl)oxymethyl]propanoic acid

3,3,3-trifluoro-2-[(3-methoxycyclohexyl)oxymethyl]propanoic acid (PubChem CID 103372348) has the molecular formula C11H17F3O4 and a molecular weight of 270.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(3-methoxycyclohexyl)oxymethyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(3-methoxycyclohexyl)oxymethyl]propanoic acid
PubChem CID103372348
Molecular FormulaC11H17F3O4
Molecular Weight270.25 g/mol
Exact Mass270.11
IUPAC Name3,3,3-trifluoro-2-[(3-methoxycyclohexyl)oxymethyl]propanoic acid
SMILESCOC1CCCC(OCC(C(=O)O)C(F)(F)F)C1
InChIInChI=1S/C11H17F3O4/c1-17-7-3-2-4-8(5-7)18-6-9(10(15)16)11(12,13)14/h7-9H,2-6H2,1H3,(H,15,16)
InChIKeyIOVHTGPRPAJTNI-UHFFFAOYSA-N
XLogP2.22
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3,3-trifluoro-2-[(4-methylcyclohexyl)oxymethyl]propanoic acid
CID 103372243
1-(3-methoxycyclohexyl)oxy-3-methylbutan-2-one
CID 79396046
methyl 2-acetamido-3-(3-methoxycyclohexyl)oxypropanoate
CID 65442802
2-fluoro-2-(3-methoxycyclohexyl)acetic acid
CID 106873222
2-(3-methoxycyclohexyl)propanoic acid
CID 79418099
1,3-bis(2-methylpropoxy)cyclohexane
CID 142724775
1-[2-(bromomethyl)butoxy]-3-methoxycyclohexane
CID 65000321
2-[(cyclopentyloxyamino)methyl]-3,3,3-trifluoropropanoic acid
CID 103262131
1-(chloromethoxy)-3-methoxycyclohexane
CID 79529091
2-(cyclopentyloxymethyl)-3,3,3-trifluoropropanethioamide
CID 103369031
cis-(1S,3R)-3-methoxycyclohexane-1-carboxylic acid
CID 853156
2-(ethoxymethyl)-3,3,3-trifluoropropanoic acid
CID 23113136

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(3-methoxycyclohexyl)oxymethyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(3-methoxycyclohexyl)oxymethyl]propanoic acid (CID 103372348) is 3,3,3-trifluoro-2-[(3-methoxycyclohexyl)oxymethyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(3-methoxycyclohexyl)oxymethyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(3-methoxycyclohexyl)oxymethyl]propanoic acid is COC1CCCC(OCC(C(=O)O)C(F)(F)F)C1.
What is the InChIKey of 3,3,3-trifluoro-2-[(3-methoxycyclohexyl)oxymethyl]propanoic acid?
The InChIKey is IOVHTGPRPAJTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O4/c1-17-7-3-2-4-8(5-7)18-6-9(10(15)16)11(12,13)14/h7-9H,2-6H2,1H3,(H,15,16).
What are the key properties of 3,3,3-trifluoro-2-[(3-methoxycyclohexyl)oxymethyl]propanoic acid?
3,3,3-trifluoro-2-[(3-methoxycyclohexyl)oxymethyl]propanoic acid has a molecular weight of 270.25 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(3-methoxycyclohexyl)oxymethyl]propanoic acid is sourced from PubChem (CID 103372348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).