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

C14H23F3O2 — CID 79424929

IUPAC4-tert-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid
SMILESCC(C)(C)C1CCC(CCC(F)(F)F)(C(=O)O)CC1
InChIInChI=1S/C14H23F3O2/c1-12(2,3)10-4-6-13(7-5-10,11(18)19)8-9-14(15,16)17/h10H,4-9H2,1-3H3,(H,18,19)
InChIKeyZONQZAWPRSZSNA-UHFFFAOYSA-N
MW280.33 g/mol
LogP4.64
Rot. Bonds3

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

4-tert-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid (PubChem CID 79424929) has the molecular formula C14H23F3O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-tert-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid
PubChem CID79424929
Molecular FormulaC14H23F3O2
Molecular Weight280.33 g/mol
Exact Mass280.17
IUPAC Name4-tert-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid
SMILESCC(C)(C)C1CCC(CCC(F)(F)F)(C(=O)O)CC1
InChIInChI=1S/C14H23F3O2/c1-12(2,3)10-4-6-13(7-5-10,11(18)19)8-9-14(15,16)17/h10H,4-9H2,1-3H3,(H,18,19)
InChIKeyZONQZAWPRSZSNA-UHFFFAOYSA-N
XLogP4.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid
CID 79425349
4-tert-butyl-1-(5-hydroxypentyl)cyclohexane-1-carboxylic acid
CID 79425693
4-tert-butyl-1-(2,2-difluoroethyl)cyclohexane-1-carboxylic acid
CID 79425033
4-tert-butyl-1-(2-hydroxy-2-methylpropyl)cyclohexane-1-carboxylic acid
CID 79425798
4-tert-butyl-1-(methoxymethyl)cyclohexane-1-carboxylic acid
CID 103975916
4-tert-butyl-1-prop-2-ynylcyclohexane-1-carboxylic acid
CID 79421701
4-propyl-1-(4,4,4-trifluorobutyl)cyclohexane-1-carboxylic acid
CID 113327536
4-tert-butyl-1-[(1-hydroxycyclopentyl)methyl]cyclohexane-1-carboxylic acid
CID 79426221
4-tert-butyl-1-[2-(oxolan-2-yl)ethyl]cyclohexane-1-carboxylic acid
CID 65161890
3-ethyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid
CID 79428854
4-tert-butyl-1-(2-methylpentyl)cyclohexane-1-carboxylic acid
CID 63402607
1-(10,10,10-trifluorodecyl)cyclopropane-1-carboxylic acid
CID 150208157

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-tert-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid (CID 79424929) is 4-tert-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-tert-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid is CC(C)(C)C1CCC(CCC(F)(F)F)(C(=O)O)CC1.
What is the InChIKey of 4-tert-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid?
The InChIKey is ZONQZAWPRSZSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3O2/c1-12(2,3)10-4-6-13(7-5-10,11(18)19)8-9-14(15,16)17/h10H,4-9H2,1-3H3,(H,18,19).
What are the key properties of 4-tert-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid?
4-tert-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid has a molecular weight of 280.33 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79424929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).