3-[1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]benzoic acid

C19H17ClFNO3 — CID 72892973

IUPAC3-[1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(C2CCCN(C(=O)c3c(F)cccc3Cl)C2)c1
InChIInChI=1S/C19H17ClFNO3/c20-15-7-2-8-16(21)17(15)18(23)22-9-3-6-14(11-22)12-4-1-5-13(10-12)19(24)25/h1-2,4-5,7-8,10,14H,3,6,9,11H2,(H,24,25)
InChIKeyHHJINSFGAROZCX-UHFFFAOYSA-N
MW361.80 g/mol
LogP4.20
Rot. Bonds3

About 3-[1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]benzoic acid

3-[1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]benzoic acid (PubChem CID 72892973) has the molecular formula C19H17ClFNO3 and a molecular weight of 361.80 g/mol. Its IUPAC name is 3-[1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]benzoic acid
PubChem CID72892973
Molecular FormulaC19H17ClFNO3
Molecular Weight361.80 g/mol
Exact Mass361.09
IUPAC Name3-[1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(C2CCCN(C(=O)c3c(F)cccc3Cl)C2)c1
InChIInChI=1S/C19H17ClFNO3/c20-15-7-2-8-16(21)17(15)18(23)22-9-3-6-14(11-22)12-4-1-5-13(10-12)19(24)25/h1-2,4-5,7-8,10,14H,3,6,9,11H2,(H,24,25)
InChIKeyHHJINSFGAROZCX-UHFFFAOYSA-N
XLogP4.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.80
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]benzoic acid?
The IUPAC name of 3-[1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]benzoic acid (CID 72892973) is 3-[1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]benzoic acid is O=C(O)c1cccc(C2CCCN(C(=O)c3c(F)cccc3Cl)C2)c1.
What is the InChIKey of 3-[1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]benzoic acid?
The InChIKey is HHJINSFGAROZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFNO3/c20-15-7-2-8-16(21)17(15)18(23)22-9-3-6-14(11-22)12-4-1-5-13(10-12)19(24)25/h1-2,4-5,7-8,10,14H,3,6,9,11H2,(H,24,25).
What are the key properties of 3-[1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]benzoic acid?
3-[1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]benzoic acid has a molecular weight of 361.80 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]benzoic acid is sourced from PubChem (CID 72892973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).