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

C18H14ClF3N2O2 — CID 90575976

IUPAC1-(3-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
SMILESO=C(NCC#CCOc1cccc(C(F)(F)F)c1)Nc1cccc(Cl)c1
InChIInChI=1S/C18H14ClF3N2O2/c19-14-6-4-7-15(12-14)24-17(25)23-9-1-2-10-26-16-8-3-5-13(11-16)18(20,21)22/h3-8,11-12H,9-10H2,(H2,23,24,25)
InChIKeyLGBHKXPILXHXHJ-UHFFFAOYSA-N
MW382.77 g/mol
LogP4.56
Rot. Bonds4

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

1-(3-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea (PubChem CID 90575976) has the molecular formula C18H14ClF3N2O2 and a molecular weight of 382.77 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
PubChem CID90575976
Molecular FormulaC18H14ClF3N2O2
Molecular Weight382.77 g/mol
Exact Mass382.07
IUPAC Name1-(3-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
SMILESO=C(NCC#CCOc1cccc(C(F)(F)F)c1)Nc1cccc(Cl)c1
InChIInChI=1S/C18H14ClF3N2O2/c19-14-6-4-7-15(12-14)24-17(25)23-9-1-2-10-26-16-8-3-5-13(11-16)18(20,21)22/h3-8,11-12H,9-10H2,(H2,23,24,25)
InChIKeyLGBHKXPILXHXHJ-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-(2-fluorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
CID 90576010
1-(3-chlorophenyl)-3-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]urea
CID 90579458
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propanamide
CID 90575804
4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
CID 90575873
1-(3-chlorophenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea
CID 90575362
1-benzhydryl-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
CID 121131563
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
2-phenoxy-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]acetamide
CID 90575880
N-[3-[4-[(3-methoxyphenyl)carbamoylamino]but-2-ynoxy]phenyl]acetamide
CID 90577447
2-naphthalen-1-yl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]acetamide
CID 90575902
1-(4-chlorophenyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]cyclopentane-1-carboxamide
CID 121131559

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea (CID 90575976) is 1-(3-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea is O=C(NCC#CCOc1cccc(C(F)(F)F)c1)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea?
The InChIKey is LGBHKXPILXHXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N2O2/c19-14-6-4-7-15(12-14)24-17(25)23-9-1-2-10-26-16-8-3-5-13(11-16)18(20,21)22/h3-8,11-12H,9-10H2,(H2,23,24,25).
What are the key properties of 1-(3-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea?
1-(3-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]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-(3-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea is sourced from PubChem (CID 90575976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).