4-[2-[(4,4-difluoropiperidine-1-carbonyl)amino]ethyl]benzoic acid

C15H18F2N2O3 — CID 166240238

IUPAC4-[2-[(4,4-difluoropiperidine-1-carbonyl)amino]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCNC(=O)N2CCC(F)(F)CC2)cc1
InChIInChI=1S/C15H18F2N2O3/c16-15(17)6-9-19(10-7-15)14(22)18-8-5-11-1-3-12(4-2-11)13(20)21/h1-4H,5-10H2,(H,18,22)(H,20,21)
InChIKeyKIWFHKGPTRYFGK-UHFFFAOYSA-N
MW312.32 g/mol
LogP2.37
Rot. Bonds4

About 4-[2-[(4,4-difluoropiperidine-1-carbonyl)amino]ethyl]benzoic acid

4-[2-[(4,4-difluoropiperidine-1-carbonyl)amino]ethyl]benzoic acid (PubChem CID 166240238) has the molecular formula C15H18F2N2O3 and a molecular weight of 312.32 g/mol. Its IUPAC name is 4-[2-[(4,4-difluoropiperidine-1-carbonyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(4,4-difluoropiperidine-1-carbonyl)amino]ethyl]benzoic acid
PubChem CID166240238
Molecular FormulaC15H18F2N2O3
Molecular Weight312.32 g/mol
Exact Mass312.13
IUPAC Name4-[2-[(4,4-difluoropiperidine-1-carbonyl)amino]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCNC(=O)N2CCC(F)(F)CC2)cc1
InChIInChI=1S/C15H18F2N2O3/c16-15(17)6-9-19(10-7-15)14(22)18-8-5-11-1-3-12(4-2-11)13(20)21/h1-4H,5-10H2,(H,18,22)(H,20,21)
InChIKeyKIWFHKGPTRYFGK-UHFFFAOYSA-N
XLogP2.37
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4,4-difluoro-N-[2-(3-methylphenyl)ethyl]piperidine-1-carboxamide
CID 119063968
4-[2-[(4-benzylpiperazine-1-carbonyl)amino]ethyl]benzoic acid
CID 174672061
4-[2-(1,4-oxazepane-4-carbonylamino)ethyl]benzoic acid
CID 62968342
4,4-difluoro-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
CID 154575378
N-[2-(4-benzylpiperazin-1-yl)ethyl]-4,4-difluoropiperidine-1-carboxamide
CID 122566205
4-[2-(2,2-difluoroethylcarbamoylamino)ethyl]benzoic acid
CID 113303891
4-[2-[(4-aminooxane-4-carbonyl)amino]ethyl]benzoic acid
CID 115294524
4-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxamide
CID 27537143
2-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]phenyl]ethylcarbamic acid
CID 166791857
4-[2-(2-methylbutanoylamino)ethyl]benzoic acid
CID 43665707
tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]piperazine-1-carboxylate
CID 30264016
4-[(3,3-difluoropyrrolidine-1-carbonyl)amino]benzoic acid
CID 168655298

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4,4-difluoropiperidine-1-carbonyl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(4,4-difluoropiperidine-1-carbonyl)amino]ethyl]benzoic acid (CID 166240238) is 4-[2-[(4,4-difluoropiperidine-1-carbonyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(4,4-difluoropiperidine-1-carbonyl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(4,4-difluoropiperidine-1-carbonyl)amino]ethyl]benzoic acid is O=C(O)c1ccc(CCNC(=O)N2CCC(F)(F)CC2)cc1.
What is the InChIKey of 4-[2-[(4,4-difluoropiperidine-1-carbonyl)amino]ethyl]benzoic acid?
The InChIKey is KIWFHKGPTRYFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O3/c16-15(17)6-9-19(10-7-15)14(22)18-8-5-11-1-3-12(4-2-11)13(20)21/h1-4H,5-10H2,(H,18,22)(H,20,21).
What are the key properties of 4-[2-[(4,4-difluoropiperidine-1-carbonyl)amino]ethyl]benzoic acid?
4-[2-[(4,4-difluoropiperidine-1-carbonyl)amino]ethyl]benzoic acid has a molecular weight of 312.32 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4,4-difluoropiperidine-1-carbonyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 166240238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).