2-chloro-4-[3-(1-cyanocyclopropyl)-5-fluorophenyl]benzoic acid

C17H11ClFNO2 — CID 166027631

IUPAC2-chloro-4-[3-(1-cyanocyclopropyl)-5-fluorophenyl]benzoic acid
SMILESN#CC1(c2cc(F)cc(-c3ccc(C(=O)O)c(Cl)c3)c2)CC1
InChIInChI=1S/C17H11ClFNO2/c18-15-7-10(1-2-14(15)16(21)22)11-5-12(8-13(19)6-11)17(9-20)3-4-17/h1-2,5-8H,3-4H2,(H,21,22)
InChIKeyLMRNXKFMNCQIPJ-UHFFFAOYSA-N
MW315.73 g/mol
LogP4.40
Rot. Bonds3

About 2-chloro-4-[3-(1-cyanocyclopropyl)-5-fluorophenyl]benzoic acid

2-chloro-4-[3-(1-cyanocyclopropyl)-5-fluorophenyl]benzoic acid (PubChem CID 166027631) has the molecular formula C17H11ClFNO2 and a molecular weight of 315.73 g/mol. Its IUPAC name is 2-chloro-4-[3-(1-cyanocyclopropyl)-5-fluorophenyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[3-(1-cyanocyclopropyl)-5-fluorophenyl]benzoic acid
PubChem CID166027631
Molecular FormulaC17H11ClFNO2
Molecular Weight315.73 g/mol
Exact Mass315.05
IUPAC Name2-chloro-4-[3-(1-cyanocyclopropyl)-5-fluorophenyl]benzoic acid
SMILESN#CC1(c2cc(F)cc(-c3ccc(C(=O)O)c(Cl)c3)c2)CC1
InChIInChI=1S/C17H11ClFNO2/c18-15-7-10(1-2-14(15)16(21)22)11-5-12(8-13(19)6-11)17(9-20)3-4-17/h1-2,5-8H,3-4H2,(H,21,22)
InChIKeyLMRNXKFMNCQIPJ-UHFFFAOYSA-N
XLogP4.40
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.73
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(1-cyanocyclopropyl)-5-fluorophenyl]benzoic acid?
The IUPAC name of 2-chloro-4-[3-(1-cyanocyclopropyl)-5-fluorophenyl]benzoic acid (CID 166027631) is 2-chloro-4-[3-(1-cyanocyclopropyl)-5-fluorophenyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[3-(1-cyanocyclopropyl)-5-fluorophenyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[3-(1-cyanocyclopropyl)-5-fluorophenyl]benzoic acid is N#CC1(c2cc(F)cc(-c3ccc(C(=O)O)c(Cl)c3)c2)CC1.
What is the InChIKey of 2-chloro-4-[3-(1-cyanocyclopropyl)-5-fluorophenyl]benzoic acid?
The InChIKey is LMRNXKFMNCQIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFNO2/c18-15-7-10(1-2-14(15)16(21)22)11-5-12(8-13(19)6-11)17(9-20)3-4-17/h1-2,5-8H,3-4H2,(H,21,22).
What are the key properties of 2-chloro-4-[3-(1-cyanocyclopropyl)-5-fluorophenyl]benzoic acid?
2-chloro-4-[3-(1-cyanocyclopropyl)-5-fluorophenyl]benzoic acid has a molecular weight of 315.73 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(1-cyanocyclopropyl)-5-fluorophenyl]benzoic acid is sourced from PubChem (CID 166027631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).