5-(chloromethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid

C13H11ClF5NO2 — CID 19814001

IUPAC5-(chloromethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1c(C(F)F)nc(C(F)(F)F)c(CCl)c1CC1CC1
InChIInChI=1S/C13H11ClF5NO2/c14-4-7-6(3-5-1-2-5)8(12(21)22)9(11(15)16)20-10(7)13(17,18)19/h5,11H,1-4H2,(H,21,22)
InChIKeyGAXDJQQCWXEVPE-UHFFFAOYSA-N
MW343.68 g/mol
LogP4.43
Rot. Bonds5

About 5-(chloromethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid

5-(chloromethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 19814001) has the molecular formula C13H11ClF5NO2 and a molecular weight of 343.68 g/mol. Its IUPAC name is 5-(chloromethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(chloromethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID19814001
Molecular FormulaC13H11ClF5NO2
Molecular Weight343.68 g/mol
Exact Mass343.04
IUPAC Name5-(chloromethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1c(C(F)F)nc(C(F)(F)F)c(CCl)c1CC1CC1
InChIInChI=1S/C13H11ClF5NO2/c14-4-7-6(3-5-1-2-5)8(12(21)22)9(11(15)16)20-10(7)13(17,18)19/h5,11H,1-4H2,(H,21,22)
InChIKeyGAXDJQQCWXEVPE-UHFFFAOYSA-N
XLogP4.43
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.68
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 5-(chloromethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 19814001) is 5-(chloromethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-(chloromethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-(chloromethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid is O=C(O)c1c(C(F)F)nc(C(F)(F)F)c(CCl)c1CC1CC1.
What is the InChIKey of 5-(chloromethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is GAXDJQQCWXEVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF5NO2/c14-4-7-6(3-5-1-2-5)8(12(21)22)9(11(15)16)20-10(7)13(17,18)19/h5,11H,1-4H2,(H,21,22).
What are the key properties of 5-(chloromethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
5-(chloromethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 343.68 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 19814001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).