4-methoxy-N-[(2R)-1,1,1-trifluorooct-3-yn-2-yl]aniline

C15H18F3NO — CID 141484902

IUPAC4-methoxy-N-[(2R)-1,1,1-trifluorooct-3-yn-2-yl]aniline
SMILESCCCCC#C[C@@H](Nc1ccc(OC)cc1)C(F)(F)F
InChIInChI=1S/C15H18F3NO/c1-3-4-5-6-7-14(15(16,17)18)19-12-8-10-13(20-2)11-9-12/h8-11,14,19H,3-5H2,1-2H3/t14-/m1/s1
InChIKeyODMJEZXHOBVISL-CQSZACIVSA-N
MW285.31 g/mol
LogP4.23
Rot. Bonds5

About 4-methoxy-N-[(2R)-1,1,1-trifluorooct-3-yn-2-yl]aniline

4-methoxy-N-[(2R)-1,1,1-trifluorooct-3-yn-2-yl]aniline (PubChem CID 141484902) has the molecular formula C15H18F3NO and a molecular weight of 285.31 g/mol. Its IUPAC name is 4-methoxy-N-[(2R)-1,1,1-trifluorooct-3-yn-2-yl]aniline.

Molecular Properties

Compound Name4-methoxy-N-[(2R)-1,1,1-trifluorooct-3-yn-2-yl]aniline
PubChem CID141484902
Molecular FormulaC15H18F3NO
Molecular Weight285.31 g/mol
Exact Mass285.13
IUPAC Name4-methoxy-N-[(2R)-1,1,1-trifluorooct-3-yn-2-yl]aniline
SMILESCCCCC#C[C@@H](Nc1ccc(OC)cc1)C(F)(F)F
InChIInChI=1S/C15H18F3NO/c1-3-4-5-6-7-14(15(16,17)18)19-12-8-10-13(20-2)11-9-12/h8-11,14,19H,3-5H2,1-2H3/t14-/m1/s1
InChIKeyODMJEZXHOBVISL-CQSZACIVSA-N
XLogP4.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-methoxyanilino)-2,2-dimethylnon-4-ynoate
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(1S)-1-(4-methoxyphenyl)hept-2-yn-1-ol
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1-hex-1-ynyl-4-[2-(4-methoxyphenyl)ethynyl]benzene
CID 67827439
2-[1-(4-methoxyphenyl)hept-2-ynyl]furan
CID 102450474
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4-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534060
(3S,4S)-3-[(4-methoxyphenyl)methoxy]-2-methyldec-5-yn-4-ol
CID 101412125
(2S,3R)-2-butyl-3-(4-methoxyanilino)octan-1-ol
CID 11415574
N-heptan-3-yl-4-(2,2,2-trifluoroethoxy)aniline
CID 63944718
(1R,2R)-N,N'-bis(4-methoxyphenyl)-1,2-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 46223762
4-methoxy-N-(1-phenylhexyl)aniline
CID 43766012

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(2R)-1,1,1-trifluorooct-3-yn-2-yl]aniline?
The IUPAC name of 4-methoxy-N-[(2R)-1,1,1-trifluorooct-3-yn-2-yl]aniline (CID 141484902) is 4-methoxy-N-[(2R)-1,1,1-trifluorooct-3-yn-2-yl]aniline.
What is the SMILES notation for 4-methoxy-N-[(2R)-1,1,1-trifluorooct-3-yn-2-yl]aniline?
The canonical SMILES for 4-methoxy-N-[(2R)-1,1,1-trifluorooct-3-yn-2-yl]aniline is CCCCC#C[C@@H](Nc1ccc(OC)cc1)C(F)(F)F.
What is the InChIKey of 4-methoxy-N-[(2R)-1,1,1-trifluorooct-3-yn-2-yl]aniline?
The InChIKey is ODMJEZXHOBVISL-CQSZACIVSA-N. The full InChI is InChI=1S/C15H18F3NO/c1-3-4-5-6-7-14(15(16,17)18)19-12-8-10-13(20-2)11-9-12/h8-11,14,19H,3-5H2,1-2H3/t14-/m1/s1.
What are the key properties of 4-methoxy-N-[(2R)-1,1,1-trifluorooct-3-yn-2-yl]aniline?
4-methoxy-N-[(2R)-1,1,1-trifluorooct-3-yn-2-yl]aniline has a molecular weight of 285.31 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(2R)-1,1,1-trifluorooct-3-yn-2-yl]aniline is sourced from PubChem (CID 141484902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).