4-methoxy-2-(trifluoromethyl)cyclohexane-1-carboxylic acid

C9H13F3O3 — CID 149145912

IUPAC4-methoxy-2-(trifluoromethyl)cyclohexane-1-carboxylic acid
SMILESCOC1CCC(C(=O)O)C(C(F)(F)F)C1
InChIInChI=1S/C9H13F3O3/c1-15-5-2-3-6(8(13)14)7(4-5)9(10,11)12/h5-7H,2-4H2,1H3,(H,13,14)
InChIKeyUGBYQJTZDLTFLA-UHFFFAOYSA-N
MW226.19 g/mol
LogP2.06
Rot. Bonds2

About 4-methoxy-2-(trifluoromethyl)cyclohexane-1-carboxylic acid

4-methoxy-2-(trifluoromethyl)cyclohexane-1-carboxylic acid (PubChem CID 149145912) has the molecular formula C9H13F3O3 and a molecular weight of 226.19 g/mol. Its IUPAC name is 4-methoxy-2-(trifluoromethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methoxy-2-(trifluoromethyl)cyclohexane-1-carboxylic acid
PubChem CID149145912
Molecular FormulaC9H13F3O3
Molecular Weight226.19 g/mol
Exact Mass226.08
IUPAC Name4-methoxy-2-(trifluoromethyl)cyclohexane-1-carboxylic acid
SMILESCOC1CCC(C(=O)O)C(C(F)(F)F)C1
InChIInChI=1S/C9H13F3O3/c1-15-5-2-3-6(8(13)14)7(4-5)9(10,11)12/h5-7H,2-4H2,1H3,(H,13,14)
InChIKeyUGBYQJTZDLTFLA-UHFFFAOYSA-N
XLogP2.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2R,4S)-4-methoxy-2-methylcyclohexane-1-carboxylic acid
CID 125470813
(3S,4S)-1-[(3-methoxycyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122011425
(1S)-4-methoxy-2-(methylcarbamoyl)cyclohexane-1-carboxylic acid;yttrium
CID 159970528
cis-(1S,3R)-3-methoxycyclohexane-1-carboxylic acid
CID 853156
(3S,4R)-1-methyl-3-(trifluoromethyl)piperidine-4-carboxylic acid
CID 171400769
2-methoxycyclobutane-1-carboxylic acid
CID 130021042
tert-butyl 5-methoxy-2-methylcyclohexane-1-carboxylate
CID 138719311
cis-(1S,3R)-1,3-dimethoxycyclopentane
CID 22214084
2,2,2-trifluoro-1-(4-methoxycyclohexyl)ethanone
CID 66706358
(2R,4S,4aR,6R,8aS)-2-chloro-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylic acid
CID 124924787
cis-(1R,2S)-2-methoxycyclopropane-1-carboxylic acid
CID 14269839
(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidine-4-carboxylic acid
CID 124669202

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methoxy-2-(trifluoromethyl)cyclohexane-1-carboxylic acid (CID 149145912) is 4-methoxy-2-(trifluoromethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methoxy-2-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methoxy-2-(trifluoromethyl)cyclohexane-1-carboxylic acid is COC1CCC(C(=O)O)C(C(F)(F)F)C1.
What is the InChIKey of 4-methoxy-2-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The InChIKey is UGBYQJTZDLTFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O3/c1-15-5-2-3-6(8(13)14)7(4-5)9(10,11)12/h5-7H,2-4H2,1H3,(H,13,14).
What are the key properties of 4-methoxy-2-(trifluoromethyl)cyclohexane-1-carboxylic acid?
4-methoxy-2-(trifluoromethyl)cyclohexane-1-carboxylic acid has a molecular weight of 226.19 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(trifluoromethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 149145912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).