2-(4-tert-butyl-3-fluorophenyl)cyclopropane-1-carboxylic acid

C14H17FO2 — CID 67046563

IUPAC2-(4-tert-butyl-3-fluorophenyl)cyclopropane-1-carboxylic acid
SMILESCC(C)(C)c1ccc(C2CC2C(=O)O)cc1F
InChIInChI=1S/C14H17FO2/c1-14(2,3)11-5-4-8(6-12(11)15)9-7-10(9)13(16)17/h4-6,9-10H,7H2,1-3H3,(H,16,17)
InChIKeySBPSDAPATHQJIS-UHFFFAOYSA-N
MW236.29 g/mol
LogP3.31
Rot. Bonds2

About 2-(4-tert-butyl-3-fluorophenyl)cyclopropane-1-carboxylic acid

2-(4-tert-butyl-3-fluorophenyl)cyclopropane-1-carboxylic acid (PubChem CID 67046563) has the molecular formula C14H17FO2 and a molecular weight of 236.29 g/mol. Its IUPAC name is 2-(4-tert-butyl-3-fluorophenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-tert-butyl-3-fluorophenyl)cyclopropane-1-carboxylic acid
PubChem CID67046563
Molecular FormulaC14H17FO2
Molecular Weight236.29 g/mol
Exact Mass236.12
IUPAC Name2-(4-tert-butyl-3-fluorophenyl)cyclopropane-1-carboxylic acid
SMILESCC(C)(C)c1ccc(C2CC2C(=O)O)cc1F
InChIInChI=1S/C14H17FO2/c1-14(2,3)11-5-4-8(6-12(11)15)9-7-10(9)13(16)17/h4-6,9-10H,7H2,1-3H3,(H,16,17)
InChIKeySBPSDAPATHQJIS-UHFFFAOYSA-N
XLogP3.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

trans-(1R,2R)-2-(3,4,5-trifluorophenyl)cyclopropane-1-carboxylic acid
CID 95003995
trans-(1R,2R)-2-(4-fluoro-3-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 138987329
2-(4-tert-butyl-3-fluorophenyl)-N-[2-(1-methylimidazol-2-yl)-2-oxoethyl]cyclopropane-1-carboxamide
CID 11857344
trans-(1S,2S)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxylic acid
CID 162342738
cis-(1R,2S)-2-(3,4-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 51888152
2-[4-amino-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 126602227
1-[2-(3-fluoro-4-methylphenyl)cyclopropyl]ethanone
CID 63645174
cis-(1R,2S)-2-(3,4-difluorophenyl)cyclopropane-1-carboxamide
CID 124562405
(1R)-2-(4-chlorophenyl)cyclopropane-1-carboxylic acid
CID 70153903
trans-(1R,2R)-2-(4-chlorophenyl)cyclopropane-1-carboxylic acid
CID 6993920
2-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 23423017
2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
CID 43810303

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-3-fluorophenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(4-tert-butyl-3-fluorophenyl)cyclopropane-1-carboxylic acid (CID 67046563) is 2-(4-tert-butyl-3-fluorophenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(4-tert-butyl-3-fluorophenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(4-tert-butyl-3-fluorophenyl)cyclopropane-1-carboxylic acid is CC(C)(C)c1ccc(C2CC2C(=O)O)cc1F.
What is the InChIKey of 2-(4-tert-butyl-3-fluorophenyl)cyclopropane-1-carboxylic acid?
The InChIKey is SBPSDAPATHQJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO2/c1-14(2,3)11-5-4-8(6-12(11)15)9-7-10(9)13(16)17/h4-6,9-10H,7H2,1-3H3,(H,16,17).
What are the key properties of 2-(4-tert-butyl-3-fluorophenyl)cyclopropane-1-carboxylic acid?
2-(4-tert-butyl-3-fluorophenyl)cyclopropane-1-carboxylic acid has a molecular weight of 236.29 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-3-fluorophenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 67046563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).