1-[1-(3-bromophenyl)-2-hydroxyethyl]-3-[3-(trifluoromethyl)but-3-enyl]urea

C14H16BrF3N2O2 — CID 169150618

IUPAC1-[1-(3-bromophenyl)-2-hydroxyethyl]-3-[3-(trifluoromethyl)but-3-enyl]urea
SMILESC=C(CCNC(=O)NC(CO)c1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C14H16BrF3N2O2/c1-9(14(16,17)18)5-6-19-13(22)20-12(8-21)10-3-2-4-11(15)7-10/h2-4,7,12,21H,1,5-6,8H2,(H2,19,20,22)
InChIKeyMDSMRUNRSFYHQT-UHFFFAOYSA-N
MW381.19 g/mol
LogP3.29
Rot. Bonds6

About 1-[1-(3-bromophenyl)-2-hydroxyethyl]-3-[3-(trifluoromethyl)but-3-enyl]urea

1-[1-(3-bromophenyl)-2-hydroxyethyl]-3-[3-(trifluoromethyl)but-3-enyl]urea (PubChem CID 169150618) has the molecular formula C14H16BrF3N2O2 and a molecular weight of 381.19 g/mol. Its IUPAC name is 1-[1-(3-bromophenyl)-2-hydroxyethyl]-3-[3-(trifluoromethyl)but-3-enyl]urea.

Molecular Properties

Compound Name1-[1-(3-bromophenyl)-2-hydroxyethyl]-3-[3-(trifluoromethyl)but-3-enyl]urea
PubChem CID169150618
Molecular FormulaC14H16BrF3N2O2
Molecular Weight381.19 g/mol
Exact Mass380.03
IUPAC Name1-[1-(3-bromophenyl)-2-hydroxyethyl]-3-[3-(trifluoromethyl)but-3-enyl]urea
SMILESC=C(CCNC(=O)NC(CO)c1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C14H16BrF3N2O2/c1-9(14(16,17)18)5-6-19-13(22)20-12(8-21)10-3-2-4-11(15)7-10/h2-4,7,12,21H,1,5-6,8H2,(H2,19,20,22)
InChIKeyMDSMRUNRSFYHQT-UHFFFAOYSA-N
XLogP3.29
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.19
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-Bromophenyl)-2-(methylamino)ethan-1-ol
CID 61056326
1-[2-(2,5-Difluorophenyl)ethyl]-3-(2-hydroxy-1-phenylethyl)urea
CID 71925066
US20250002452, Example 12
CID 169150596
US20250002452, Example 17
CID 169150632
US20250002452, Example 44
CID 169150652
1-Cyclopropyl-3-[1-(4-fluorophenyl)-2-hydroxyethyl]urea
CID 56791596
1-[(3-Bromo-5-fluorophenyl)methyl]-3-[1-(2-hydroxyethyl)cyclobutyl]urea
CID 84587604
1-[(4-Bromo-2,6-difluorophenyl)methyl]-3-(2-hydroxyethyl)urea
CID 99824396
N-[(2S,3R)-4-[(3-bromophenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 9979940
(S)-2-[(S)-1-(3-Bromo-phenyl)-2,2,2-trifluoro-ethylamino]-4-methyl-pentan-1-ol
CID 57551863
N-[3-(3-bromophenyl)-2-hydroxypropyl]-2,2,2-trifluoroacetamide
CID 57608486
N-[4-[(3-bromophenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 60206967

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromophenyl)-2-hydroxyethyl]-3-[3-(trifluoromethyl)but-3-enyl]urea?
The IUPAC name of 1-[1-(3-bromophenyl)-2-hydroxyethyl]-3-[3-(trifluoromethyl)but-3-enyl]urea (CID 169150618) is 1-[1-(3-bromophenyl)-2-hydroxyethyl]-3-[3-(trifluoromethyl)but-3-enyl]urea.
What is the SMILES notation for 1-[1-(3-bromophenyl)-2-hydroxyethyl]-3-[3-(trifluoromethyl)but-3-enyl]urea?
The canonical SMILES for 1-[1-(3-bromophenyl)-2-hydroxyethyl]-3-[3-(trifluoromethyl)but-3-enyl]urea is C=C(CCNC(=O)NC(CO)c1cccc(Br)c1)C(F)(F)F.
What is the InChIKey of 1-[1-(3-bromophenyl)-2-hydroxyethyl]-3-[3-(trifluoromethyl)but-3-enyl]urea?
The InChIKey is MDSMRUNRSFYHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF3N2O2/c1-9(14(16,17)18)5-6-19-13(22)20-12(8-21)10-3-2-4-11(15)7-10/h2-4,7,12,21H,1,5-6,8H2,(H2,19,20,22).
What are the key properties of 1-[1-(3-bromophenyl)-2-hydroxyethyl]-3-[3-(trifluoromethyl)but-3-enyl]urea?
1-[1-(3-bromophenyl)-2-hydroxyethyl]-3-[3-(trifluoromethyl)but-3-enyl]urea has a molecular weight of 381.19 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromophenyl)-2-hydroxyethyl]-3-[3-(trifluoromethyl)but-3-enyl]urea is sourced from PubChem (CID 169150618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).