2-methyl-5-phenylmethoxy-N-(3,3,3-trifluoroprop-1-en-2-yl)aniline

C17H16F3NO — CID 145102124

IUPAC2-methyl-5-phenylmethoxy-N-(3,3,3-trifluoroprop-1-en-2-yl)aniline
SMILESC=C(Nc1cc(OCc2ccccc2)ccc1C)C(F)(F)F
InChIInChI=1S/C17H16F3NO/c1-12-8-9-15(22-11-14-6-4-3-5-7-14)10-16(12)21-13(2)17(18,19)20/h3-10,21H,2,11H2,1H3
InChIKeyPYFDOMUKHCDTML-UHFFFAOYSA-N
MW307.32 g/mol
LogP5.06
Rot. Bonds5

About 2-methyl-5-phenylmethoxy-N-(3,3,3-trifluoroprop-1-en-2-yl)aniline

2-methyl-5-phenylmethoxy-N-(3,3,3-trifluoroprop-1-en-2-yl)aniline (PubChem CID 145102124) has the molecular formula C17H16F3NO and a molecular weight of 307.32 g/mol. Its IUPAC name is 2-methyl-5-phenylmethoxy-N-(3,3,3-trifluoroprop-1-en-2-yl)aniline.

Molecular Properties

Compound Name2-methyl-5-phenylmethoxy-N-(3,3,3-trifluoroprop-1-en-2-yl)aniline
PubChem CID145102124
Molecular FormulaC17H16F3NO
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Name2-methyl-5-phenylmethoxy-N-(3,3,3-trifluoroprop-1-en-2-yl)aniline
SMILESC=C(Nc1cc(OCc2ccccc2)ccc1C)C(F)(F)F
InChIInChI=1S/C17H16F3NO/c1-12-8-9-15(22-11-14-6-4-3-5-7-14)10-16(12)21-13(2)17(18,19)20/h3-10,21H,2,11H2,1H3
InChIKeyPYFDOMUKHCDTML-UHFFFAOYSA-N
XLogP5.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.32
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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methyl 2-methyl-4-phenylmethoxybenzoate
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CID 82553597

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-phenylmethoxy-N-(3,3,3-trifluoroprop-1-en-2-yl)aniline?
The IUPAC name of 2-methyl-5-phenylmethoxy-N-(3,3,3-trifluoroprop-1-en-2-yl)aniline (CID 145102124) is 2-methyl-5-phenylmethoxy-N-(3,3,3-trifluoroprop-1-en-2-yl)aniline.
What is the SMILES notation for 2-methyl-5-phenylmethoxy-N-(3,3,3-trifluoroprop-1-en-2-yl)aniline?
The canonical SMILES for 2-methyl-5-phenylmethoxy-N-(3,3,3-trifluoroprop-1-en-2-yl)aniline is C=C(Nc1cc(OCc2ccccc2)ccc1C)C(F)(F)F.
What is the InChIKey of 2-methyl-5-phenylmethoxy-N-(3,3,3-trifluoroprop-1-en-2-yl)aniline?
The InChIKey is PYFDOMUKHCDTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO/c1-12-8-9-15(22-11-14-6-4-3-5-7-14)10-16(12)21-13(2)17(18,19)20/h3-10,21H,2,11H2,1H3.
What are the key properties of 2-methyl-5-phenylmethoxy-N-(3,3,3-trifluoroprop-1-en-2-yl)aniline?
2-methyl-5-phenylmethoxy-N-(3,3,3-trifluoroprop-1-en-2-yl)aniline has a molecular weight of 307.32 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-phenylmethoxy-N-(3,3,3-trifluoroprop-1-en-2-yl)aniline is sourced from PubChem (CID 145102124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).