3,3-difluoro-3-(4-propylphenyl)propanoic acid

C12H14F2O2 — CID 116838337

IUPAC3,3-difluoro-3-(4-propylphenyl)propanoic acid
SMILESCCCc1ccc(C(F)(F)CC(=O)O)cc1
InChIInChI=1S/C12H14F2O2/c1-2-3-9-4-6-10(7-5-9)12(13,14)8-11(15)16/h4-7H,2-3,8H2,1H3,(H,15,16)
InChIKeyKJZNCUXFCPZDFZ-UHFFFAOYSA-N
MW228.24 g/mol
LogP3.21
Rot. Bonds5

About 3,3-difluoro-3-(4-propylphenyl)propanoic acid

3,3-difluoro-3-(4-propylphenyl)propanoic acid (PubChem CID 116838337) has the molecular formula C12H14F2O2 and a molecular weight of 228.24 g/mol. Its IUPAC name is 3,3-difluoro-3-(4-propylphenyl)propanoic acid.

Molecular Properties

Compound Name3,3-difluoro-3-(4-propylphenyl)propanoic acid
PubChem CID116838337
Molecular FormulaC12H14F2O2
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name3,3-difluoro-3-(4-propylphenyl)propanoic acid
SMILESCCCc1ccc(C(F)(F)CC(=O)O)cc1
InChIInChI=1S/C12H14F2O2/c1-2-3-9-4-6-10(7-5-9)12(13,14)8-11(15)16/h4-7H,2-3,8H2,1H3,(H,15,16)
InChIKeyKJZNCUXFCPZDFZ-UHFFFAOYSA-N
XLogP3.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3,3-difluoro-3-(4-hydroxyphenyl)propanoic acid
CID 84670441
ethane;4-propylbenzoic acid
CID 91047964
3-(4-butan-2-ylphenyl)-3,3-difluoropropanoic acid
CID 116838338
2-[4-(1,1-difluorobutyl)phenyl]acetic acid
CID 116992158
(4-tert-butylphenyl)-(4-propylphenyl)methanone
CID 24723303
3-methyl-3-(4-propylphenyl)butan-2-one
CID 82282891
3,3-difluoro-3-[4-(4-methylcyclohexyl)phenyl]propanoic acid
CID 162547919
1-(1,1,2,2,2-pentafluoroethyl)-4-propylbenzene
CID 71656112
2-fluoro-2-(4-propylphenyl)propanal
CID 105448168
(3R,5R)-heptane-3,5-diol;bis(4-propylbenzoic acid)
CID 121293695
(3S,5S)-heptane-3,5-diol;bis(4-propylbenzoic acid)
CID 121293611
3,3-difluoro-N-methyl-3-(4-propylphenyl)propan-1-amine
CID 116838654

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-3-(4-propylphenyl)propanoic acid?
The IUPAC name of 3,3-difluoro-3-(4-propylphenyl)propanoic acid (CID 116838337) is 3,3-difluoro-3-(4-propylphenyl)propanoic acid.
What is the SMILES notation for 3,3-difluoro-3-(4-propylphenyl)propanoic acid?
The canonical SMILES for 3,3-difluoro-3-(4-propylphenyl)propanoic acid is CCCc1ccc(C(F)(F)CC(=O)O)cc1.
What is the InChIKey of 3,3-difluoro-3-(4-propylphenyl)propanoic acid?
The InChIKey is KJZNCUXFCPZDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2/c1-2-3-9-4-6-10(7-5-9)12(13,14)8-11(15)16/h4-7H,2-3,8H2,1H3,(H,15,16).
What are the key properties of 3,3-difluoro-3-(4-propylphenyl)propanoic acid?
3,3-difluoro-3-(4-propylphenyl)propanoic acid has a molecular weight of 228.24 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-3-(4-propylphenyl)propanoic acid is sourced from PubChem (CID 116838337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).