3-fluoro-3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutane-1-carboxylic acid

C16H19F2NO2 — CID 141170402

IUPAC3-fluoro-3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(F)(c2ccc(CN3CCCC3)c(F)c2)C1
InChIInChI=1S/C16H19F2NO2/c17-14-7-13(16(18)8-12(9-16)15(20)21)4-3-11(14)10-19-5-1-2-6-19/h3-4,7,12H,1-2,5-6,8-10H2,(H,20,21)
InChIKeyOWHHYDYEGJCXKV-UHFFFAOYSA-N
MW295.33 g/mol
LogP3.08
Rot. Bonds4

About 3-fluoro-3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutane-1-carboxylic acid

3-fluoro-3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutane-1-carboxylic acid (PubChem CID 141170402) has the molecular formula C16H19F2NO2 and a molecular weight of 295.33 g/mol. Its IUPAC name is 3-fluoro-3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutane-1-carboxylic acid
PubChem CID141170402
Molecular FormulaC16H19F2NO2
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name3-fluoro-3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(F)(c2ccc(CN3CCCC3)c(F)c2)C1
InChIInChI=1S/C16H19F2NO2/c17-14-7-13(16(18)8-12(9-16)15(20)21)4-3-11(14)10-19-5-1-2-6-19/h3-4,7,12H,1-2,5-6,8-10H2,(H,20,21)
InChIKeyOWHHYDYEGJCXKV-UHFFFAOYSA-N
XLogP3.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutane-1-carboxamide
CID 123710256
1-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]cyclopropane-1-carboxylic acid
CID 117444331
2-[1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclopropyl]acetic acid
CID 117444334
1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid
CID 4555188
3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobut-2-ene-1-carboxylic acid
CID 142779564
1-[(4-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907180
1-[[2-fluoro-4-(1-isocyanatocyclobutyl)phenyl]methyl]piperidine
CID 117465961
1-[(2-fluorophenyl)methyl]azepane;oxalic acid
CID 163328098
3-fluoro-4-(pyrrolidin-1-ylmethyl)benzenethiol
CID 91656590
1-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 122040854
1-[(4-fluoro-2-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
CID 178133859
(3S)-1-[(2,5-difluorophenyl)methyl]piperidine-3-carboxylic acid
CID 24904996

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-fluoro-3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutane-1-carboxylic acid (CID 141170402) is 3-fluoro-3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-fluoro-3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-fluoro-3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutane-1-carboxylic acid is O=C(O)C1CC(F)(c2ccc(CN3CCCC3)c(F)c2)C1.
What is the InChIKey of 3-fluoro-3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutane-1-carboxylic acid?
The InChIKey is OWHHYDYEGJCXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO2/c17-14-7-13(16(18)8-12(9-16)15(20)21)4-3-11(14)10-19-5-1-2-6-19/h3-4,7,12H,1-2,5-6,8-10H2,(H,20,21).
What are the key properties of 3-fluoro-3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutane-1-carboxylic acid?
3-fluoro-3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutane-1-carboxylic acid has a molecular weight of 295.33 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 141170402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).