5-(aminomethyl)-4-cyano-2-(difluoromethoxy)benzoic acid

C10H8F2N2O3 — CID 134651854

IUPAC5-(aminomethyl)-4-cyano-2-(difluoromethoxy)benzoic acid
SMILESN#Cc1cc(OC(F)F)c(C(=O)O)cc1CN
InChIInChI=1S/C10H8F2N2O3/c11-10(12)17-8-2-6(4-14)5(3-13)1-7(8)9(15)16/h1-2,10H,3,13H2,(H,15,16)
InChIKeyHBMHROHJYBNJOC-UHFFFAOYSA-N
MW242.18 g/mol
LogP1.32
Rot. Bonds4

About 5-(aminomethyl)-4-cyano-2-(difluoromethoxy)benzoic acid

5-(aminomethyl)-4-cyano-2-(difluoromethoxy)benzoic acid (PubChem CID 134651854) has the molecular formula C10H8F2N2O3 and a molecular weight of 242.18 g/mol. Its IUPAC name is 5-(aminomethyl)-4-cyano-2-(difluoromethoxy)benzoic acid.

Molecular Properties

Compound Name5-(aminomethyl)-4-cyano-2-(difluoromethoxy)benzoic acid
PubChem CID134651854
Molecular FormulaC10H8F2N2O3
Molecular Weight242.18 g/mol
Exact Mass242.05
IUPAC Name5-(aminomethyl)-4-cyano-2-(difluoromethoxy)benzoic acid
SMILESN#Cc1cc(OC(F)F)c(C(=O)O)cc1CN
InChIInChI=1S/C10H8F2N2O3/c11-10(12)17-8-2-6(4-14)5(3-13)1-7(8)9(15)16/h1-2,10H,3,13H2,(H,15,16)
InChIKeyHBMHROHJYBNJOC-UHFFFAOYSA-N
XLogP1.32
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.18
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[5-(aminomethyl)-4-cyano-2-(difluoromethoxy)phenyl]acetate
CID 134652186
5-(aminomethyl)-4-cyano-2-sulfanylbenzoic acid
CID 131030296
5-(aminomethyl)-2-chloro-4-cyanobenzoic acid
CID 131027958
6-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoic acid
CID 134651856
2-(chloromethyl)-4-cyano-5-(difluoromethoxy)benzoic acid
CID 134619934
methyl 5-(chloromethyl)-4-cyano-2-(difluoromethoxy)benzoate
CID 134646289
2-cyano-5-(difluoromethoxy)-4-iodobenzoic acid
CID 119010336
methyl 4-(bromomethyl)-5-cyano-2-(difluoromethoxy)benzoate
CID 134645971
4,5-diamino-2-(difluoromethoxy)benzoic acid
CID 67232291
2-[2-amino-3-cyano-6-(difluoromethoxy)phenyl]acetic acid
CID 171022267
2-[4-cyano-2-(difluoromethoxy)-5-methoxyphenyl]acetic acid
CID 118827849
5-amino-3-cyano-2-(difluoromethoxy)benzoic acid
CID 171022693

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-4-cyano-2-(difluoromethoxy)benzoic acid?
The IUPAC name of 5-(aminomethyl)-4-cyano-2-(difluoromethoxy)benzoic acid (CID 134651854) is 5-(aminomethyl)-4-cyano-2-(difluoromethoxy)benzoic acid.
What is the SMILES notation for 5-(aminomethyl)-4-cyano-2-(difluoromethoxy)benzoic acid?
The canonical SMILES for 5-(aminomethyl)-4-cyano-2-(difluoromethoxy)benzoic acid is N#Cc1cc(OC(F)F)c(C(=O)O)cc1CN.
What is the InChIKey of 5-(aminomethyl)-4-cyano-2-(difluoromethoxy)benzoic acid?
The InChIKey is HBMHROHJYBNJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N2O3/c11-10(12)17-8-2-6(4-14)5(3-13)1-7(8)9(15)16/h1-2,10H,3,13H2,(H,15,16).
What are the key properties of 5-(aminomethyl)-4-cyano-2-(difluoromethoxy)benzoic acid?
5-(aminomethyl)-4-cyano-2-(difluoromethoxy)benzoic acid has a molecular weight of 242.18 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-4-cyano-2-(difluoromethoxy)benzoic acid is sourced from PubChem (CID 134651854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).