4-[[[4-(1-cyanocyclopropyl)phenyl]methylamino]methyl]-3,5-difluorobenzoic acid

C19H16F2N2O2 — CID 167761947

IUPAC4-[[[4-(1-cyanocyclopropyl)phenyl]methylamino]methyl]-3,5-difluorobenzoic acid
SMILESN#CC1(c2ccc(CNCc3c(F)cc(C(=O)O)cc3F)cc2)CC1
InChIInChI=1S/C19H16F2N2O2/c20-16-7-13(18(24)25)8-17(21)15(16)10-23-9-12-1-3-14(4-2-12)19(11-22)5-6-19/h1-4,7-8,23H,5-6,9-10H2,(H,24,25)
InChIKeyNWEKKLQIBIGGBX-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.51
Rot. Bonds6

About 4-[[[4-(1-cyanocyclopropyl)phenyl]methylamino]methyl]-3,5-difluorobenzoic acid

4-[[[4-(1-cyanocyclopropyl)phenyl]methylamino]methyl]-3,5-difluorobenzoic acid (PubChem CID 167761947) has the molecular formula C19H16F2N2O2 and a molecular weight of 342.35 g/mol. Its IUPAC name is 4-[[[4-(1-cyanocyclopropyl)phenyl]methylamino]methyl]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[[[4-(1-cyanocyclopropyl)phenyl]methylamino]methyl]-3,5-difluorobenzoic acid
PubChem CID167761947
Molecular FormulaC19H16F2N2O2
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name4-[[[4-(1-cyanocyclopropyl)phenyl]methylamino]methyl]-3,5-difluorobenzoic acid
SMILESN#CC1(c2ccc(CNCc3c(F)cc(C(=O)O)cc3F)cc2)CC1
InChIInChI=1S/C19H16F2N2O2/c20-16-7-13(18(24)25)8-17(21)15(16)10-23-9-12-1-3-14(4-2-12)19(11-22)5-6-19/h1-4,7-8,23H,5-6,9-10H2,(H,24,25)
InChIKeyNWEKKLQIBIGGBX-UHFFFAOYSA-N
XLogP3.51
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(1-cyanocyclopropyl)phenyl]methylamino]methyl]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[[[4-(1-cyanocyclopropyl)phenyl]methylamino]methyl]-3,5-difluorobenzoic acid (CID 167761947) is 4-[[[4-(1-cyanocyclopropyl)phenyl]methylamino]methyl]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[[[4-(1-cyanocyclopropyl)phenyl]methylamino]methyl]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[[[4-(1-cyanocyclopropyl)phenyl]methylamino]methyl]-3,5-difluorobenzoic acid is N#CC1(c2ccc(CNCc3c(F)cc(C(=O)O)cc3F)cc2)CC1.
What is the InChIKey of 4-[[[4-(1-cyanocyclopropyl)phenyl]methylamino]methyl]-3,5-difluorobenzoic acid?
The InChIKey is NWEKKLQIBIGGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O2/c20-16-7-13(18(24)25)8-17(21)15(16)10-23-9-12-1-3-14(4-2-12)19(11-22)5-6-19/h1-4,7-8,23H,5-6,9-10H2,(H,24,25).
What are the key properties of 4-[[[4-(1-cyanocyclopropyl)phenyl]methylamino]methyl]-3,5-difluorobenzoic acid?
4-[[[4-(1-cyanocyclopropyl)phenyl]methylamino]methyl]-3,5-difluorobenzoic acid has a molecular weight of 342.35 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(1-cyanocyclopropyl)phenyl]methylamino]methyl]-3,5-difluorobenzoic acid is sourced from PubChem (CID 167761947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).