N-[3-(3-chloro-4-methoxyphenyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine

C16H12ClF3N2O — CID 166634351

IUPACN-[3-(3-chloro-4-methoxyphenyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine
SMILESCOc1ccc(C#CCNc2ccnc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C16H12ClF3N2O/c1-23-14-5-4-11(9-13(14)17)3-2-7-21-12-6-8-22-15(10-12)16(18,19)20/h4-6,8-10H,7H2,1H3,(H,21,22)
InChIKeyPPQABAVDRIQORO-UHFFFAOYSA-N
MW340.73 g/mol
LogP4.23
Rot. Bonds3

About N-[3-(3-chloro-4-methoxyphenyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine

N-[3-(3-chloro-4-methoxyphenyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine (PubChem CID 166634351) has the molecular formula C16H12ClF3N2O and a molecular weight of 340.73 g/mol. Its IUPAC name is N-[3-(3-chloro-4-methoxyphenyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine.

Molecular Properties

Compound NameN-[3-(3-chloro-4-methoxyphenyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine
PubChem CID166634351
Molecular FormulaC16H12ClF3N2O
Molecular Weight340.73 g/mol
Exact Mass340.06
IUPAC NameN-[3-(3-chloro-4-methoxyphenyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine
SMILESCOc1ccc(C#CCNc2ccnc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C16H12ClF3N2O/c1-23-14-5-4-11(9-13(14)17)3-2-7-21-12-6-8-22-15(10-12)16(18,19)20/h4-6,8-10H,7H2,1H3,(H,21,22)
InChIKeyPPQABAVDRIQORO-UHFFFAOYSA-N
XLogP4.23
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.73
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-methoxyphenyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine?
The IUPAC name of N-[3-(3-chloro-4-methoxyphenyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine (CID 166634351) is N-[3-(3-chloro-4-methoxyphenyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine.
What is the SMILES notation for N-[3-(3-chloro-4-methoxyphenyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine?
The canonical SMILES for N-[3-(3-chloro-4-methoxyphenyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine is COc1ccc(C#CCNc2ccnc(C(F)(F)F)c2)cc1Cl.
What is the InChIKey of N-[3-(3-chloro-4-methoxyphenyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine?
The InChIKey is PPQABAVDRIQORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O/c1-23-14-5-4-11(9-13(14)17)3-2-7-21-12-6-8-22-15(10-12)16(18,19)20/h4-6,8-10H,7H2,1H3,(H,21,22).
What are the key properties of N-[3-(3-chloro-4-methoxyphenyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine?
N-[3-(3-chloro-4-methoxyphenyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine has a molecular weight of 340.73 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chloro-4-methoxyphenyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine is sourced from PubChem (CID 166634351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).