1-[4-(3-bromophenoxy)but-2-ynyl]-3-[(4-fluorophenyl)methyl]urea

C18H16BrFN2O2 — CID 90576667

IUPAC1-[4-(3-bromophenoxy)but-2-ynyl]-3-[(4-fluorophenyl)methyl]urea
SMILESO=C(NCC#CCOc1cccc(Br)c1)NCc1ccc(F)cc1
InChIInChI=1S/C18H16BrFN2O2/c19-15-4-3-5-17(12-15)24-11-2-1-10-21-18(23)22-13-14-6-8-16(20)9-7-14/h3-9,12H,10-11,13H2,(H2,21,22,23)
InChIKeyNBWFOENDWOEDIR-UHFFFAOYSA-N
MW391.24 g/mol
LogP3.47
Rot. Bonds5

About 1-[4-(3-bromophenoxy)but-2-ynyl]-3-[(4-fluorophenyl)methyl]urea

1-[4-(3-bromophenoxy)but-2-ynyl]-3-[(4-fluorophenyl)methyl]urea (PubChem CID 90576667) has the molecular formula C18H16BrFN2O2 and a molecular weight of 391.24 g/mol. Its IUPAC name is 1-[4-(3-bromophenoxy)but-2-ynyl]-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[4-(3-bromophenoxy)but-2-ynyl]-3-[(4-fluorophenyl)methyl]urea
PubChem CID90576667
Molecular FormulaC18H16BrFN2O2
Molecular Weight391.24 g/mol
Exact Mass390.04
IUPAC Name1-[4-(3-bromophenoxy)but-2-ynyl]-3-[(4-fluorophenyl)methyl]urea
SMILESO=C(NCC#CCOc1cccc(Br)c1)NCc1ccc(F)cc1
InChIInChI=1S/C18H16BrFN2O2/c19-15-4-3-5-17(12-15)24-11-2-1-10-21-18(23)22-13-14-6-8-16(20)9-7-14/h3-9,12H,10-11,13H2,(H2,21,22,23)
InChIKeyNBWFOENDWOEDIR-UHFFFAOYSA-N
XLogP3.47
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.24
LogP ≤ 53.47
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

N-[4-(3-bromophenoxy)but-2-ynyl]-2,4-difluorobenzamide
CID 90576565
N-[4-(3-bromophenoxy)but-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 90576385
N-[4-(3-bromophenoxy)but-2-ynyl]-2-naphthalen-1-ylacetamide
CID 90576529
1-[(4-methoxyphenyl)methyl]-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
CID 90575999
N-[4-(3-bromophenoxy)but-2-ynyl]-4-fluorobenzenesulfonamide
CID 90576682
N-[4-(3-bromophenoxy)but-2-ynyl]-3,4-difluorobenzamide
CID 90576480
N-[4-(3-bromophenoxy)but-2-ynyl]furan-2-carboxamide
CID 90576539
N-[4-(3-bromophenoxy)but-2-ynyl]naphthalene-1-carboxamide
CID 90576497
N-[4-(3-bromophenoxy)but-2-ynyl]-3-phenylpropanamide
CID 90576532
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 7880265
N-[4-(3-bromophenoxy)but-2-ynyl]-2-(3-methylphenoxy)acetamide
CID 90576515
2-(3-bromophenoxy)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 7935362

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromophenoxy)but-2-ynyl]-3-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-[4-(3-bromophenoxy)but-2-ynyl]-3-[(4-fluorophenyl)methyl]urea (CID 90576667) is 1-[4-(3-bromophenoxy)but-2-ynyl]-3-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[4-(3-bromophenoxy)but-2-ynyl]-3-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[4-(3-bromophenoxy)but-2-ynyl]-3-[(4-fluorophenyl)methyl]urea is O=C(NCC#CCOc1cccc(Br)c1)NCc1ccc(F)cc1.
What is the InChIKey of 1-[4-(3-bromophenoxy)but-2-ynyl]-3-[(4-fluorophenyl)methyl]urea?
The InChIKey is NBWFOENDWOEDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN2O2/c19-15-4-3-5-17(12-15)24-11-2-1-10-21-18(23)22-13-14-6-8-16(20)9-7-14/h3-9,12H,10-11,13H2,(H2,21,22,23).
What are the key properties of 1-[4-(3-bromophenoxy)but-2-ynyl]-3-[(4-fluorophenyl)methyl]urea?
1-[4-(3-bromophenoxy)but-2-ynyl]-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 391.24 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromophenoxy)but-2-ynyl]-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 90576667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).