1-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]cyclopropane-1-carboxylic acid

C16H20FNO2 — CID 117444331

IUPAC1-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(CN3CCCCC3)c(F)c2)CC1
InChIInChI=1S/C16H20FNO2/c17-14-10-13(16(6-7-16)15(19)20)5-4-12(14)11-18-8-2-1-3-9-18/h4-5,10H,1-3,6-9,11H2,(H,19,20)
InChIKeyBCCNCTZTRISMRN-UHFFFAOYSA-N
MW277.34 g/mol
LogP2.93
Rot. Bonds4

About 1-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]cyclopropane-1-carboxylic acid

1-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 117444331) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is 1-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID117444331
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Name1-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(CN3CCCCC3)c(F)c2)CC1
InChIInChI=1S/C16H20FNO2/c17-14-10-13(16(6-7-16)15(19)20)5-4-12(14)11-18-8-2-1-3-9-18/h4-5,10H,1-3,6-9,11H2,(H,19,20)
InChIKeyBCCNCTZTRISMRN-UHFFFAOYSA-N
XLogP2.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclopropyl]acetic acid
CID 117444334
3-fluoro-3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutane-1-carboxylic acid
CID 141170402
1-[(2-fluorophenyl)methyl]azepane;oxalic acid
CID 163328098
1-[(2-fluorophenyl)methyl]-4-phenylpiperidine-4-carboxylic acid
CID 91252279
1-[[2-fluoro-4-(1-isocyanatocyclobutyl)phenyl]methyl]piperidine
CID 117465961
3-fluoro-3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutane-1-carboxamide
CID 123710256
1-[4-(piperidin-1-ylmethyl)phenyl]cyclohexane-1-carboxylic acid
CID 117485692
1-[(2,4-difluorophenyl)methyl]-4-methylpiperidine-4-carboxylic acid
CID 63124425
3-fluoro-4-(pyrrolidin-1-ylmethyl)benzenethiol
CID 91656590
1-(3,4-diethylphenyl)cyclohexane-1-carboxylic acid
CID 117405456
1-[4-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid
CID 18423009
3-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117489575

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]cyclopropane-1-carboxylic acid (CID 117444331) is 1-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1(c2ccc(CN3CCCCC3)c(F)c2)CC1.
What is the InChIKey of 1-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is BCCNCTZTRISMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO2/c17-14-10-13(16(6-7-16)15(19)20)5-4-12(14)11-18-8-2-1-3-9-18/h4-5,10H,1-3,6-9,11H2,(H,19,20).
What are the key properties of 1-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]cyclopropane-1-carboxylic acid?
1-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 277.34 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117444331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).