2-chloropyridin-4-amine;N-(2-chloro-4-pyridinyl)-4-fluoro-3-(trifluoromethyl)benzamide;4-fluoro-3-(trifluoromethyl)benzoic acid

C26H16Cl2F8N4O3 — CID 159214492

IUPAC2-chloropyridin-4-amine;N-(2-chloro-4-pyridinyl)-4-fluoro-3-(trifluoromethyl)benzamide;4-fluoro-3-(trifluoromethyl)benzoic acid
SMILESNc1ccnc(Cl)c1.O=C(Nc1ccnc(Cl)c1)c1ccc(F)c(C(F)(F)F)c1.O=C(O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H7ClF4N2O.C8H4F4O2.C5H5ClN2/c14-11-6-8(3-4-19-11)20-12(21)7-1-2-10(15)9(5-7)13(16,17)18;9-6-2-1-4(7(13)14)3-5(6)8(10,11)12;6-5-3-4(7)1-2-8-5/h1-6H,(H,19,20,21);1-3H,(H,13,14);1-3H,(H2,7,8)
InChIKeyKQWXQGCOKCPMDF-UHFFFAOYSA-N
MW655.33 g/mol
LogP8.01
Rot. Bonds3

About 2-chloropyridin-4-amine;N-(2-chloro-4-pyridinyl)-4-fluoro-3-(trifluoromethyl)benzamide;4-fluoro-3-(trifluoromethyl)benzoic acid

2-chloropyridin-4-amine;N-(2-chloro-4-pyridinyl)-4-fluoro-3-(trifluoromethyl)benzamide;4-fluoro-3-(trifluoromethyl)benzoic acid (PubChem CID 159214492) has the molecular formula C26H16Cl2F8N4O3 and a molecular weight of 655.33 g/mol. Its IUPAC name is 2-chloropyridin-4-amine;N-(2-chloro-4-pyridinyl)-4-fluoro-3-(trifluoromethyl)benzamide;4-fluoro-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-chloropyridin-4-amine;N-(2-chloro-4-pyridinyl)-4-fluoro-3-(trifluoromethyl)benzamide;4-fluoro-3-(trifluoromethyl)benzoic acid
PubChem CID159214492
Molecular FormulaC26H16Cl2F8N4O3
Molecular Weight655.33 g/mol
Exact Mass654.05
IUPAC Name2-chloropyridin-4-amine;N-(2-chloro-4-pyridinyl)-4-fluoro-3-(trifluoromethyl)benzamide;4-fluoro-3-(trifluoromethyl)benzoic acid
SMILESNc1ccnc(Cl)c1.O=C(Nc1ccnc(Cl)c1)c1ccc(F)c(C(F)(F)F)c1.O=C(O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H7ClF4N2O.C8H4F4O2.C5H5ClN2/c14-11-6-8(3-4-19-11)20-12(21)7-1-2-10(15)9(5-7)13(16,17)18;9-6-2-1-4(7(13)14)3-5(6)8(10,11)12;6-5-3-4(7)1-2-8-5/h1-6H,(H,19,20,21);1-3H,(H,13,14);1-3H,(H2,7,8)
InChIKeyKQWXQGCOKCPMDF-UHFFFAOYSA-N
XLogP8.01
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.33
LogP ≤ 58.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloropyridin-4-amine;N-(2-chloro-4-pyridinyl)-4-fluoro-3-(trifluoromethyl)benzamide;4-fluoro-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-chloropyridin-4-amine;N-(2-chloro-4-pyridinyl)-4-fluoro-3-(trifluoromethyl)benzamide;4-fluoro-3-(trifluoromethyl)benzoic acid (CID 159214492) is 2-chloropyridin-4-amine;N-(2-chloro-4-pyridinyl)-4-fluoro-3-(trifluoromethyl)benzamide;4-fluoro-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-chloropyridin-4-amine;N-(2-chloro-4-pyridinyl)-4-fluoro-3-(trifluoromethyl)benzamide;4-fluoro-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-chloropyridin-4-amine;N-(2-chloro-4-pyridinyl)-4-fluoro-3-(trifluoromethyl)benzamide;4-fluoro-3-(trifluoromethyl)benzoic acid is Nc1ccnc(Cl)c1.O=C(Nc1ccnc(Cl)c1)c1ccc(F)c(C(F)(F)F)c1.O=C(O)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 2-chloropyridin-4-amine;N-(2-chloro-4-pyridinyl)-4-fluoro-3-(trifluoromethyl)benzamide;4-fluoro-3-(trifluoromethyl)benzoic acid?
The InChIKey is KQWXQGCOKCPMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF4N2O.C8H4F4O2.C5H5ClN2/c14-11-6-8(3-4-19-11)20-12(21)7-1-2-10(15)9(5-7)13(16,17)18;9-6-2-1-4(7(13)14)3-5(6)8(10,11)12;6-5-3-4(7)1-2-8-5/h1-6H,(H,19,20,21);1-3H,(H,13,14);1-3H,(H2,7,8).
What are the key properties of 2-chloropyridin-4-amine;N-(2-chloro-4-pyridinyl)-4-fluoro-3-(trifluoromethyl)benzamide;4-fluoro-3-(trifluoromethyl)benzoic acid?
2-chloropyridin-4-amine;N-(2-chloro-4-pyridinyl)-4-fluoro-3-(trifluoromethyl)benzamide;4-fluoro-3-(trifluoromethyl)benzoic acid has a molecular weight of 655.33 g/mol, XLogP of 8.01, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropyridin-4-amine;N-(2-chloro-4-pyridinyl)-4-fluoro-3-(trifluoromethyl)benzamide;4-fluoro-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 159214492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).