1-[4-(2-chlorophenoxy)but-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea

C18H14ClF3N2O2 — CID 90574998

IUPAC1-[4-(2-chlorophenoxy)but-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(NCC#CCOc1ccccc1Cl)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H14ClF3N2O2/c19-15-5-1-2-6-16(15)26-12-4-3-11-23-17(25)24-14-9-7-13(8-10-14)18(20,21)22/h1-2,5-10H,11-12H2,(H2,23,24,25)
InChIKeyZILQWTSKBTXEOR-UHFFFAOYSA-N
MW382.77 g/mol
LogP4.56
Rot. Bonds4

About 1-[4-(2-chlorophenoxy)but-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[4-(2-chlorophenoxy)but-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 90574998) has the molecular formula C18H14ClF3N2O2 and a molecular weight of 382.77 g/mol. Its IUPAC name is 1-[4-(2-chlorophenoxy)but-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(2-chlorophenoxy)but-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID90574998
Molecular FormulaC18H14ClF3N2O2
Molecular Weight382.77 g/mol
Exact Mass382.07
IUPAC Name1-[4-(2-chlorophenoxy)but-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(NCC#CCOc1ccccc1Cl)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H14ClF3N2O2/c19-15-5-1-2-6-16(15)26-12-4-3-11-23-17(25)24-14-9-7-13(8-10-14)18(20,21)22/h1-2,5-10H,11-12H2,(H2,23,24,25)
InChIKeyZILQWTSKBTXEOR-UHFFFAOYSA-N
XLogP4.56
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.77
LogP ≤ 54.56
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-(4-tert-butylphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea
CID 90575380
N-[4-(2-chlorophenoxy)but-2-ynyl]-4-(trifluoromethyl)benzenesulfonamide
CID 90575054
1-(4-tert-butylphenyl)-3-[3-(2-chlorophenoxy)propyl]urea
CID 108883554
1-benzhydryl-3-[4-(2-chlorophenoxy)but-2-ynyl]urea
CID 90575002
1-[4-(2-fluorophenoxy)but-2-ynyl]-3-(4-methoxyphenyl)urea
CID 90574611
4-chloro-N-[4-(2-chlorophenoxy)but-2-ynyl]benzamide
CID 90574833
N-[4-(2-chlorophenoxy)but-2-ynyl]-2,2-diphenylacetamide
CID 90574886
1-[3-(2-fluorophenyl)prop-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 90552592
1-(cyanomethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 61314990
1-(3-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
CID 90575976
1-(4-tert-butylphenyl)-3-[3-(2-chlorophenyl)prop-2-ynyl]urea
CID 90552935
2-[4-[(4-methylphenyl)carbamoylamino]but-2-ynoxy]benzamide
CID 90580583

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorophenoxy)but-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(2-chlorophenoxy)but-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 90574998) is 1-[4-(2-chlorophenoxy)but-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(2-chlorophenoxy)but-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(2-chlorophenoxy)but-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(NCC#CCOc1ccccc1Cl)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(2-chlorophenoxy)but-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is ZILQWTSKBTXEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N2O2/c19-15-5-1-2-6-16(15)26-12-4-3-11-23-17(25)24-14-9-7-13(8-10-14)18(20,21)22/h1-2,5-10H,11-12H2,(H2,23,24,25).
What are the key properties of 1-[4-(2-chlorophenoxy)but-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[4-(2-chlorophenoxy)but-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 382.77 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorophenoxy)but-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90574998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).