1-(3-ethynylanilino)-3-[3-(trifluoromethyl)phenyl]urea

C16H12F3N3O — CID 87612797

IUPAC1-(3-ethynylanilino)-3-[3-(trifluoromethyl)phenyl]urea
SMILESC#Cc1cccc(NNC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H12F3N3O/c1-2-11-5-3-8-14(9-11)21-22-15(23)20-13-7-4-6-12(10-13)16(17,18)19/h1,3-10,21H,(H2,20,22,23)
InChIKeyQEAKVEAWPHFQQH-UHFFFAOYSA-N
MW319.29 g/mol
LogP3.84
Rot. Bonds3

About 1-(3-ethynylanilino)-3-[3-(trifluoromethyl)phenyl]urea

1-(3-ethynylanilino)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 87612797) has the molecular formula C16H12F3N3O and a molecular weight of 319.29 g/mol. Its IUPAC name is 1-(3-ethynylanilino)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-ethynylanilino)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID87612797
Molecular FormulaC16H12F3N3O
Molecular Weight319.29 g/mol
Exact Mass319.09
IUPAC Name1-(3-ethynylanilino)-3-[3-(trifluoromethyl)phenyl]urea
SMILESC#Cc1cccc(NNC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H12F3N3O/c1-2-11-5-3-8-14(9-11)21-22-15(23)20-13-7-4-6-12(10-13)16(17,18)19/h1,3-10,21H,(H2,20,22,23)
InChIKeyQEAKVEAWPHFQQH-UHFFFAOYSA-N
XLogP3.84
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-[1-[2-(3-ethynylphenyl)hydrazinyl]ethenyl]-3-(trifluoromethyl)aniline
CID 143847271
1-anilino-3-[3-(trifluoromethyl)phenyl]urea
CID 4549363
1-(3-ethynylphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115583941
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-ethynylphenyl)urea
CID 72709540
1-(3-cyanoanilino)-3-[2-(trifluoromethyl)phenyl]urea
CID 60609345
3-[(3-ethynylphenyl)carbamoylamino]benzoic acid
CID 61192538
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
1-[5-(2-phenylethynyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 2822471
N-[3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 2359720
N-[3-[(3-ethynylphenyl)carbamoylamino]phenyl]sulfamoyl fluoride
CID 162421413

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethynylanilino)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(3-ethynylanilino)-3-[3-(trifluoromethyl)phenyl]urea (CID 87612797) is 1-(3-ethynylanilino)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(3-ethynylanilino)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(3-ethynylanilino)-3-[3-(trifluoromethyl)phenyl]urea is C#Cc1cccc(NNC(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-(3-ethynylanilino)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is QEAKVEAWPHFQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O/c1-2-11-5-3-8-14(9-11)21-22-15(23)20-13-7-4-6-12(10-13)16(17,18)19/h1,3-10,21H,(H2,20,22,23).
What are the key properties of 1-(3-ethynylanilino)-3-[3-(trifluoromethyl)phenyl]urea?
1-(3-ethynylanilino)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 319.29 g/mol, XLogP of 3.84, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethynylanilino)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 87612797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).