1-(2-fluorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea

C18H14F4N2O2 — CID 90576010

IUPAC1-(2-fluorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
SMILESO=C(NCC#CCOc1cccc(C(F)(F)F)c1)Nc1ccccc1F
InChIInChI=1S/C18H14F4N2O2/c19-15-8-1-2-9-16(15)24-17(25)23-10-3-4-11-26-14-7-5-6-13(12-14)18(20,21)22/h1-2,5-9,12H,10-11H2,(H2,23,24,25)
InChIKeyJYXSJNHHGXUIMP-UHFFFAOYSA-N
MW366.31 g/mol
LogP4.05
Rot. Bonds4

About 1-(2-fluorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea

1-(2-fluorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea (PubChem CID 90576010) has the molecular formula C18H14F4N2O2 and a molecular weight of 366.31 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
PubChem CID90576010
Molecular FormulaC18H14F4N2O2
Molecular Weight366.31 g/mol
Exact Mass366.10
IUPAC Name1-(2-fluorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
SMILESO=C(NCC#CCOc1cccc(C(F)(F)F)c1)Nc1ccccc1F
InChIInChI=1S/C18H14F4N2O2/c19-15-8-1-2-9-16(15)24-17(25)23-10-3-4-11-26-14-7-5-6-13(12-14)18(20,21)22/h1-2,5-9,12H,10-11H2,(H2,23,24,25)
InChIKeyJYXSJNHHGXUIMP-UHFFFAOYSA-N
XLogP4.05
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.31
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluorophenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553779
1-(3-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
CID 90575976
1-benzhydryl-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
CID 121131563
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propanamide
CID 90575804
2-phenoxy-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]acetamide
CID 90575880
4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
CID 90575873
2-naphthalen-1-yl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]acetamide
CID 90575902
3,5-bis(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
CID 121131554
1-[(4-methoxyphenyl)methyl]-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
CID 90575999
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1H-indole-3-carboxamide
CID 90575932
1-(4-chlorophenyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]cyclopentane-1-carboxamide
CID 121131559
(3R)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97105696

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea?
The IUPAC name of 1-(2-fluorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea (CID 90576010) is 1-(2-fluorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea is O=C(NCC#CCOc1cccc(C(F)(F)F)c1)Nc1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea?
The InChIKey is JYXSJNHHGXUIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N2O2/c19-15-8-1-2-9-16(15)24-17(25)23-10-3-4-11-26-14-7-5-6-13(12-14)18(20,21)22/h1-2,5-9,12H,10-11H2,(H2,23,24,25).
What are the key properties of 1-(2-fluorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea?
1-(2-fluorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea has a molecular weight of 366.31 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea is sourced from PubChem (CID 90576010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).