4-(trifluoromethoxy)cyclohexane-1-carboxylic acid

C8H11F3O3 — CID 19961266

IUPAC4-(trifluoromethoxy)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(OC(F)(F)F)CC1
InChIInChI=1S/C8H11F3O3/c9-8(10,11)14-6-3-1-5(2-4-6)7(12)13/h5-6H,1-4H2,(H,12,13)
InChIKeyQGMWMYHMLLIPMI-UHFFFAOYSA-N
MW212.17 g/mol
LogP2.17
Rot. Bonds2

About 4-(trifluoromethoxy)cyclohexane-1-carboxylic acid

4-(trifluoromethoxy)cyclohexane-1-carboxylic acid (PubChem CID 19961266) has the molecular formula C8H11F3O3 and a molecular weight of 212.17 g/mol. Its IUPAC name is 4-(trifluoromethoxy)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(trifluoromethoxy)cyclohexane-1-carboxylic acid
PubChem CID19961266
Molecular FormulaC8H11F3O3
Molecular Weight212.17 g/mol
Exact Mass212.07
IUPAC Name4-(trifluoromethoxy)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(OC(F)(F)F)CC1
InChIInChI=1S/C8H11F3O3/c9-8(10,11)14-6-3-1-5(2-4-6)7(12)13/h5-6H,1-4H2,(H,12,13)
InChIKeyQGMWMYHMLLIPMI-UHFFFAOYSA-N
XLogP2.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.17
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-Hydroxycyclohexanecarboxylic acid
CID 151138
Ethyl 4-hydroxycyclohexanecarboxylate
CID 86973
Rac-(1r,4r)-4-methoxycyclohexane-1-carboxylic acid
CID 736153
Methyl 4-hydroxycyclohexanecarboxylate
CID 87117
4-Hydroxy-cyclohexanecarboxylic acid butyl ester
CID 70804341
4-(Acetyloxy)cyclohexanecarboxylic acid
CID 759245
4-(Cyclobutylmethoxy)cyclohexane-1-carboxylic acid
CID 91636367
Rac-(1r,4r)-4-(pentyloxy)cyclohexane-1-carboxylic acid
CID 15491616
4-Ethoxycyclohexane-1-carboxylic acid
CID 21196867
4-(Difluoromethoxy)cyclohexane-1-carboxylic acid
CID 44228129
4-Hydroxy-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
CID 57345813
trans-4-Hydroxycyclohexanecarboxylate
CID 19034555

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethoxy)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(trifluoromethoxy)cyclohexane-1-carboxylic acid (CID 19961266) is 4-(trifluoromethoxy)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(trifluoromethoxy)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(trifluoromethoxy)cyclohexane-1-carboxylic acid is O=C(O)C1CCC(OC(F)(F)F)CC1.
What is the InChIKey of 4-(trifluoromethoxy)cyclohexane-1-carboxylic acid?
The InChIKey is QGMWMYHMLLIPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O3/c9-8(10,11)14-6-3-1-5(2-4-6)7(12)13/h5-6H,1-4H2,(H,12,13).
What are the key properties of 4-(trifluoromethoxy)cyclohexane-1-carboxylic acid?
4-(trifluoromethoxy)cyclohexane-1-carboxylic acid has a molecular weight of 212.17 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethoxy)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 19961266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).