2-[4-(trifluoromethyl)cyclohexyl]acetic acid

C9H13F3O2 — CID 53414873

IUPAC2-[4-(trifluoromethyl)cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C9H13F3O2/c10-9(11,12)7-3-1-6(2-4-7)5-8(13)14/h6-7H,1-5H2,(H,13,14)
InChIKeyFBXGRUYFAGAYKU-UHFFFAOYSA-N
MW210.19 g/mol
LogP2.83
Rot. Bonds2

About 2-[4-(trifluoromethyl)cyclohexyl]acetic acid

2-[4-(trifluoromethyl)cyclohexyl]acetic acid (PubChem CID 53414873) has the molecular formula C9H13F3O2 and a molecular weight of 210.19 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)cyclohexyl]acetic acid
PubChem CID53414873
Molecular FormulaC9H13F3O2
Molecular Weight210.19 g/mol
Exact Mass210.09
IUPAC Name2-[4-(trifluoromethyl)cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C9H13F3O2/c10-9(11,12)7-3-1-6(2-4-7)5-8(13)14/h6-7H,1-5H2,(H,13,14)
InChIKeyFBXGRUYFAGAYKU-UHFFFAOYSA-N
XLogP2.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Cyclohexaneacetic acid
CID 21363
Cyclohexanepropanoic acid
CID 69702
4-Pentylcyclohexanecarboxylic Acid
CID 98882
Cyclohexanepentanoic acid
CID 94769
Cyclohexanecarboxylic acid, 4-hexyl-
CID 98831
4-Butylcyclohexanecarboxylic Acid (cis-and trans-mixture)
CID 2060518
2-(4-Methylcyclohexyl)acetic acid
CID 3616945
6-Cyclohexylhexanoic acid
CID 220013
Cyclohexanecarboxylic acid, 4-isobutyl-
CID 217396
Cyclohexanecarboxylic acid, 4-octyl-
CID 217399
4-Ethylcyclohexanecarboxylic Acid
CID 1490288
(1s,4r)-4-Propylcyclohexane-1-carboxylic acid
CID 1490324

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)cyclohexyl]acetic acid?
The IUPAC name of 2-[4-(trifluoromethyl)cyclohexyl]acetic acid (CID 53414873) is 2-[4-(trifluoromethyl)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-(trifluoromethyl)cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-(trifluoromethyl)cyclohexyl]acetic acid is O=C(O)CC1CCC(C(F)(F)F)CC1.
What is the InChIKey of 2-[4-(trifluoromethyl)cyclohexyl]acetic acid?
The InChIKey is FBXGRUYFAGAYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O2/c10-9(11,12)7-3-1-6(2-4-7)5-8(13)14/h6-7H,1-5H2,(H,13,14).
What are the key properties of 2-[4-(trifluoromethyl)cyclohexyl]acetic acid?
2-[4-(trifluoromethyl)cyclohexyl]acetic acid has a molecular weight of 210.19 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)cyclohexyl]acetic acid is sourced from PubChem (CID 53414873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).