4-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid

C14H23F3O2 — CID 79425349

IUPAC4-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid
SMILESCCCCC1CCC(CCC(F)(F)F)(C(=O)O)CC1
InChIInChI=1S/C14H23F3O2/c1-2-3-4-11-5-7-13(8-6-11,12(18)19)9-10-14(15,16)17/h11H,2-10H2,1H3,(H,18,19)
InChIKeyYOKSOEYKWUWEIJ-UHFFFAOYSA-N
MW280.33 g/mol
LogP4.78
Rot. Bonds6

About 4-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid

4-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid (PubChem CID 79425349) has the molecular formula C14H23F3O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid
PubChem CID79425349
Molecular FormulaC14H23F3O2
Molecular Weight280.33 g/mol
Exact Mass280.17
IUPAC Name4-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid
SMILESCCCCC1CCC(CCC(F)(F)F)(C(=O)O)CC1
InChIInChI=1S/C14H23F3O2/c1-2-3-4-11-5-7-13(8-6-11,12(18)19)9-10-14(15,16)17/h11H,2-10H2,1H3,(H,18,19)
InChIKeyYOKSOEYKWUWEIJ-UHFFFAOYSA-N
XLogP4.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-propyl-1-(4,4,4-trifluorobutyl)cyclohexane-1-carboxylic acid
CID 113327536
4-butyl-1-octylcyclohexane-1-carboxylic acid
CID 63403164
4-butyl-1-pent-4-ynylcyclohexane-1-carboxylic acid
CID 113374220
4-tert-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid
CID 79424929
4-butyl-1-hept-6-enylcyclohexane-1-carboxylic acid
CID 107007922
4-butyl-1-(ethoxymethyl)cyclohexane-1-carboxylic acid
CID 103984143
1-(3-hydroxypropyl)-4-propylcyclohexane-1-carboxylic acid
CID 79428368
4-butyl-1-(2-methylidenebutyl)cyclohexane-1-carboxylic acid
CID 79425457
4-butyl-1-[(1-hydroxycyclopentyl)methyl]cyclohexane-1-carboxylic acid
CID 79424914
4-butyl-1-(2-morpholin-4-ylethyl)cyclohexane-1-carboxylic acid
CID 79422456
4-butyl-1-(cyclopropylmethoxymethyl)cyclohexane-1-carboxylic acid
CID 106930024
4-butyl-1-(2-methylpentyl)cyclohexane-1-carboxylic acid
CID 63402944

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid (CID 79425349) is 4-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid is CCCCC1CCC(CCC(F)(F)F)(C(=O)O)CC1.
What is the InChIKey of 4-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid?
The InChIKey is YOKSOEYKWUWEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3O2/c1-2-3-4-11-5-7-13(8-6-11,12(18)19)9-10-14(15,16)17/h11H,2-10H2,1H3,(H,18,19).
What are the key properties of 4-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid?
4-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid has a molecular weight of 280.33 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79425349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).