3-[2-[4-(difluoromethoxy)phenyl]ethynyl]-5-methyl-N-phenylaniline

C22H17F2NO — CID 145483173

IUPAC3-[2-[4-(difluoromethoxy)phenyl]ethynyl]-5-methyl-N-phenylaniline
SMILESCc1cc(C#Cc2ccc(OC(F)F)cc2)cc(Nc2ccccc2)c1
InChIInChI=1S/C22H17F2NO/c1-16-13-18(15-20(14-16)25-19-5-3-2-4-6-19)8-7-17-9-11-21(12-10-17)26-22(23)24/h2-6,9-15,22,25H,1H3
InChIKeyTZROYEAYXKLXEG-UHFFFAOYSA-N
MW349.38 g/mol
LogP5.74
Rot. Bonds4

About 3-[2-[4-(difluoromethoxy)phenyl]ethynyl]-5-methyl-N-phenylaniline

3-[2-[4-(difluoromethoxy)phenyl]ethynyl]-5-methyl-N-phenylaniline (PubChem CID 145483173) has the molecular formula C22H17F2NO and a molecular weight of 349.38 g/mol. Its IUPAC name is 3-[2-[4-(difluoromethoxy)phenyl]ethynyl]-5-methyl-N-phenylaniline.

Molecular Properties

Compound Name3-[2-[4-(difluoromethoxy)phenyl]ethynyl]-5-methyl-N-phenylaniline
PubChem CID145483173
Molecular FormulaC22H17F2NO
Molecular Weight349.38 g/mol
Exact Mass349.13
IUPAC Name3-[2-[4-(difluoromethoxy)phenyl]ethynyl]-5-methyl-N-phenylaniline
SMILESCc1cc(C#Cc2ccc(OC(F)F)cc2)cc(Nc2ccccc2)c1
InChIInChI=1S/C22H17F2NO/c1-16-13-18(15-20(14-16)25-19-5-3-2-4-6-19)8-7-17-9-11-21(12-10-17)26-22(23)24/h2-6,9-15,22,25H,1H3
InChIKeyTZROYEAYXKLXEG-UHFFFAOYSA-N
XLogP5.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.38
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-anilinophenyl)-2-[4-(difluoromethoxy)phenyl]ethane-1,2-dione;3-[2-[4-(difluoromethoxy)phenyl]ethynyl]-N-phenylaniline
CID 161144500
N-[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]ethanesulfonamide
CID 59790328
4-(difluoromethoxy)-N-(3-phenylprop-2-ynyl)aniline
CID 62340699
N-[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]-2-methoxyacetamide
CID 59790309
3-methoxy-5-methyl-N-phenylaniline
CID 139833752
difluoromethoxybenzene;ethane
CID 142246454
N-[4-(difluoromethoxy)phenyl]-2-fluoro-5-methylaniline
CID 56636646
1-(difluoromethoxy)-4-[2-(3-propylphenyl)ethynyl]benzene;ethane
CID 143431890
3-[4-(difluoromethoxy)phenyl]-N-(3,5-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135473882
1-[fluoro(fluoro)methoxy]-4-phenylbenzene
CID 172516407
1,3-dimethyl-5-[2-(4-methylphenyl)ethynyl]benzene
CID 15317762
3-[4-(difluoromethoxy)phenyl]-N-(3-methylphenyl)-2-phenylprop-2-enamide
CID 3426946

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(difluoromethoxy)phenyl]ethynyl]-5-methyl-N-phenylaniline?
The IUPAC name of 3-[2-[4-(difluoromethoxy)phenyl]ethynyl]-5-methyl-N-phenylaniline (CID 145483173) is 3-[2-[4-(difluoromethoxy)phenyl]ethynyl]-5-methyl-N-phenylaniline.
What is the SMILES notation for 3-[2-[4-(difluoromethoxy)phenyl]ethynyl]-5-methyl-N-phenylaniline?
The canonical SMILES for 3-[2-[4-(difluoromethoxy)phenyl]ethynyl]-5-methyl-N-phenylaniline is Cc1cc(C#Cc2ccc(OC(F)F)cc2)cc(Nc2ccccc2)c1.
What is the InChIKey of 3-[2-[4-(difluoromethoxy)phenyl]ethynyl]-5-methyl-N-phenylaniline?
The InChIKey is TZROYEAYXKLXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2NO/c1-16-13-18(15-20(14-16)25-19-5-3-2-4-6-19)8-7-17-9-11-21(12-10-17)26-22(23)24/h2-6,9-15,22,25H,1H3.
What are the key properties of 3-[2-[4-(difluoromethoxy)phenyl]ethynyl]-5-methyl-N-phenylaniline?
3-[2-[4-(difluoromethoxy)phenyl]ethynyl]-5-methyl-N-phenylaniline has a molecular weight of 349.38 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(difluoromethoxy)phenyl]ethynyl]-5-methyl-N-phenylaniline is sourced from PubChem (CID 145483173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).