[2-chloro-4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]methanamine

C13H12ClFN2O — CID 88879811

IUPAC[2-chloro-4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]methanamine
SMILESCOc1cc(F)ccc1-c1ccnc(Cl)c1CN
InChIInChI=1S/C13H12ClFN2O/c1-18-12-6-8(15)2-3-10(12)9-4-5-17-13(14)11(9)7-16/h2-6H,7,16H2,1H3
InChIKeyKTVQSCCAKGEPDC-UHFFFAOYSA-N
MW266.70 g/mol
LogP3.01
Rot. Bonds3

About [2-chloro-4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]methanamine

[2-chloro-4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]methanamine (PubChem CID 88879811) has the molecular formula C13H12ClFN2O and a molecular weight of 266.70 g/mol. Its IUPAC name is [2-chloro-4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]methanamine.

Molecular Properties

Compound Name[2-chloro-4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]methanamine
PubChem CID88879811
Molecular FormulaC13H12ClFN2O
Molecular Weight266.70 g/mol
Exact Mass266.06
IUPAC Name[2-chloro-4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]methanamine
SMILESCOc1cc(F)ccc1-c1ccnc(Cl)c1CN
InChIInChI=1S/C13H12ClFN2O/c1-18-12-6-8(15)2-3-10(12)9-4-5-17-13(14)11(9)7-16/h2-6H,7,16H2,1H3
InChIKeyKTVQSCCAKGEPDC-UHFFFAOYSA-N
XLogP3.01
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.70
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-chloro-4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]methanamine?
The IUPAC name of [2-chloro-4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]methanamine (CID 88879811) is [2-chloro-4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]methanamine.
What is the SMILES notation for [2-chloro-4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]methanamine?
The canonical SMILES for [2-chloro-4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]methanamine is COc1cc(F)ccc1-c1ccnc(Cl)c1CN.
What is the InChIKey of [2-chloro-4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]methanamine?
The InChIKey is KTVQSCCAKGEPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O/c1-18-12-6-8(15)2-3-10(12)9-4-5-17-13(14)11(9)7-16/h2-6H,7,16H2,1H3.
What are the key properties of [2-chloro-4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]methanamine?
[2-chloro-4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]methanamine has a molecular weight of 266.70 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]methanamine is sourced from PubChem (CID 88879811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).