[[4-(2-phenylethynyl)phenyl]methylideneamino] N-[4-(trifluoromethoxy)phenyl]carbamate

C23H15F3N2O3 — CID 2822195

IUPAC[[4-(2-phenylethynyl)phenyl]methylideneamino] N-[4-(trifluoromethoxy)phenyl]carbamate
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)ON=Cc1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C23H15F3N2O3/c24-23(25,26)30-21-14-12-20(13-15-21)28-22(29)31-27-16-19-10-8-18(9-11-19)7-6-17-4-2-1-3-5-17/h1-5,8-16H,(H,28,29)
InChIKeyNLXRNPBRUJWFGT-UHFFFAOYSA-N
MW424.38 g/mol
LogP5.57
Rot. Bonds4

About [[4-(2-phenylethynyl)phenyl]methylideneamino] N-[4-(trifluoromethoxy)phenyl]carbamate

[[4-(2-phenylethynyl)phenyl]methylideneamino] N-[4-(trifluoromethoxy)phenyl]carbamate (PubChem CID 2822195) has the molecular formula C23H15F3N2O3 and a molecular weight of 424.38 g/mol. Its IUPAC name is [[4-(2-phenylethynyl)phenyl]methylideneamino] N-[4-(trifluoromethoxy)phenyl]carbamate.

Molecular Properties

Compound Name[[4-(2-phenylethynyl)phenyl]methylideneamino] N-[4-(trifluoromethoxy)phenyl]carbamate
PubChem CID2822195
Molecular FormulaC23H15F3N2O3
Molecular Weight424.38 g/mol
Exact Mass424.10
IUPAC Name[[4-(2-phenylethynyl)phenyl]methylideneamino] N-[4-(trifluoromethoxy)phenyl]carbamate
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)ON=Cc1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C23H15F3N2O3/c24-23(25,26)30-21-14-12-20(13-15-21)28-22(29)31-27-16-19-10-8-18(9-11-19)7-6-17-4-2-1-3-5-17/h1-5,8-16H,(H,28,29)
InChIKeyNLXRNPBRUJWFGT-UHFFFAOYSA-N
XLogP5.57
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.38
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-benzylideneamino] N-(4-methoxyphenyl)carbamate
CID 5406978
2-[(Z)-benzylideneamino]oxy-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 7643751
[(Z)-benzylideneamino] N-(4-methylphenyl)carbamate
CID 5409159
3-phenyl-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 708108
[(E)-(4-fluorophenyl)methylideneamino] N-(4-butoxyphenyl)carbamate
CID 20872751
[(E)-[4-(trifluoromethyl)phenyl]methylideneamino] N-(4-nonoxyphenyl)carbamate
CID 20872776
benzyl N-[4-(trifluoromethoxy)phenyl]carbamate
CID 134102882
N-(3-phenylprop-2-ynyl)-4-(trifluoromethoxy)aniline
CID 62339511
[4-(trifluoromethoxy)phenyl]urea
CID 2779224
[(E)-(4-fluorophenyl)methylideneamino] N-(4-undecoxyphenyl)carbamate
CID 20872766
[(E)-(4-bromophenyl)methylideneamino] N-(4-methylphenyl)carbamate
CID 6326497
(2-cyanophenyl) N-[4-(trifluoromethoxy)phenyl]carbamate
CID 155548457

Frequently Asked Questions

What is the IUPAC name of [[4-(2-phenylethynyl)phenyl]methylideneamino] N-[4-(trifluoromethoxy)phenyl]carbamate?
The IUPAC name of [[4-(2-phenylethynyl)phenyl]methylideneamino] N-[4-(trifluoromethoxy)phenyl]carbamate (CID 2822195) is [[4-(2-phenylethynyl)phenyl]methylideneamino] N-[4-(trifluoromethoxy)phenyl]carbamate.
What is the SMILES notation for [[4-(2-phenylethynyl)phenyl]methylideneamino] N-[4-(trifluoromethoxy)phenyl]carbamate?
The canonical SMILES for [[4-(2-phenylethynyl)phenyl]methylideneamino] N-[4-(trifluoromethoxy)phenyl]carbamate is O=C(Nc1ccc(OC(F)(F)F)cc1)ON=Cc1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of [[4-(2-phenylethynyl)phenyl]methylideneamino] N-[4-(trifluoromethoxy)phenyl]carbamate?
The InChIKey is NLXRNPBRUJWFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N2O3/c24-23(25,26)30-21-14-12-20(13-15-21)28-22(29)31-27-16-19-10-8-18(9-11-19)7-6-17-4-2-1-3-5-17/h1-5,8-16H,(H,28,29).
What are the key properties of [[4-(2-phenylethynyl)phenyl]methylideneamino] N-[4-(trifluoromethoxy)phenyl]carbamate?
[[4-(2-phenylethynyl)phenyl]methylideneamino] N-[4-(trifluoromethoxy)phenyl]carbamate has a molecular weight of 424.38 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(2-phenylethynyl)phenyl]methylideneamino] N-[4-(trifluoromethoxy)phenyl]carbamate is sourced from PubChem (CID 2822195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).