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

C16H12F4N2O — CID 166626108

IUPACN-[3-(3-fluoro-4-methoxyphenyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine
SMILESCOc1ccc(C#CCNc2ccnc(C(F)(F)F)c2)cc1F
InChIInChI=1S/C16H12F4N2O/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)
InChIKeySBRFGEZLYOIFDK-UHFFFAOYSA-N
MW324.28 g/mol
LogP3.71
Rot. Bonds3

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

N-[3-(3-fluoro-4-methoxyphenyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine (PubChem CID 166626108) has the molecular formula C16H12F4N2O and a molecular weight of 324.28 g/mol. Its IUPAC name is N-[3-(3-fluoro-4-methoxyphenyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine.

Molecular Properties

Compound NameN-[3-(3-fluoro-4-methoxyphenyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine
PubChem CID166626108
Molecular FormulaC16H12F4N2O
Molecular Weight324.28 g/mol
Exact Mass324.09
IUPAC NameN-[3-(3-fluoro-4-methoxyphenyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine
SMILESCOc1ccc(C#CCNc2ccnc(C(F)(F)F)c2)cc1F
InChIInChI=1S/C16H12F4N2O/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)
InChIKeySBRFGEZLYOIFDK-UHFFFAOYSA-N
XLogP3.71
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[3-(3-fluoro-4-methoxyphenyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-fluoro-4-methoxyphenyl)prop-2-yn-1-amine
CID 60799775
2-amino-N-[3-(3-fluoro-4-methoxyphenyl)prop-2-ynyl]acetamide
CID 114777679
5-(3-fluoro-4-methoxyphenyl)pent-4-yn-2-ol
CID 146003400
CID 153495992
CID 153495992
2-(4-tert-butylphenoxy)-N-[2-(trifluoromethyl)-4-pyridinyl]acetamide
CID 169075439
3-fluoro-4-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile
CID 43380821
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-(trifluoromethyl)aniline
CID 43235500
4-bromo-3-methoxy-N-(3-phenylprop-2-ynyl)aniline
CID 82867360
3-fluoro-4-methoxy-N-[2-(2-methylimidazol-1-yl)ethyl]aniline
CID 54960944
3-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile
CID 43380602
3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylprop-2-yn-1-amine
CID 107289500
4-(3-fluoro-4-methoxyanilino)pyridine-2-carbonitrile
CID 62927039

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-fluoro-4-methoxyphenyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine?
The IUPAC name of N-[3-(3-fluoro-4-methoxyphenyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine (CID 166626108) is N-[3-(3-fluoro-4-methoxyphenyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine.
What is the SMILES notation for N-[3-(3-fluoro-4-methoxyphenyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine?
The canonical SMILES for N-[3-(3-fluoro-4-methoxyphenyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine is COc1ccc(C#CCNc2ccnc(C(F)(F)F)c2)cc1F.
What is the InChIKey of N-[3-(3-fluoro-4-methoxyphenyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine?
The InChIKey is SBRFGEZLYOIFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4N2O/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-fluoro-4-methoxyphenyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine?
N-[3-(3-fluoro-4-methoxyphenyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine has a molecular weight of 324.28 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-fluoro-4-methoxyphenyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine is sourced from PubChem (CID 166626108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).