trans-(1S,3S)-3-[[2-(fluoromethyl)-6-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C14H18FNO3 — CID 155009516

IUPACtrans-(1S,3S)-3-[[2-(fluoromethyl)-6-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1ccc(O[C@H]2CCC[C@H](C(=O)O)C2)c(CF)n1
InChIInChI=1S/C14H18FNO3/c1-9-5-6-13(12(8-15)16-9)19-11-4-2-3-10(7-11)14(17)18/h5-6,10-11H,2-4,7-8H2,1H3,(H,17,18)/t10-,11-/m0/s1
InChIKeyUANYGCFKFDLUPE-QWRGUYRKSA-N
MW267.30 g/mol
LogP2.88
Rot. Bonds4

About trans-(1S,3S)-3-[[2-(fluoromethyl)-6-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[[2-(fluoromethyl)-6-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 155009516) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[2-(fluoromethyl)-6-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[2-(fluoromethyl)-6-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID155009516
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Nametrans-(1S,3S)-3-[[2-(fluoromethyl)-6-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1ccc(O[C@H]2CCC[C@H](C(=O)O)C2)c(CF)n1
InChIInChI=1S/C14H18FNO3/c1-9-5-6-13(12(8-15)16-9)19-11-4-2-3-10(7-11)14(17)18/h5-6,10-11H,2-4,7-8H2,1H3,(H,17,18)/t10-,11-/m0/s1
InChIKeyUANYGCFKFDLUPE-QWRGUYRKSA-N
XLogP2.88
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[2-(fluoromethyl)-6-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[2-(fluoromethyl)-6-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 155009516) is trans-(1S,3S)-3-[[2-(fluoromethyl)-6-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[2-(fluoromethyl)-6-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[2-(fluoromethyl)-6-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1ccc(O[C@H]2CCC[C@H](C(=O)O)C2)c(CF)n1.
What is the InChIKey of trans-(1S,3S)-3-[[2-(fluoromethyl)-6-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is UANYGCFKFDLUPE-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-9-5-6-13(12(8-15)16-9)19-11-4-2-3-10(7-11)14(17)18/h5-6,10-11H,2-4,7-8H2,1H3,(H,17,18)/t10-,11-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[2-(fluoromethyl)-6-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[2-(fluoromethyl)-6-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 267.30 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[2-(fluoromethyl)-6-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155009516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).