1-[1-(3-bromophenyl)-2-hydroxyethyl]-3-(5,5,5-trifluoropent-1-en-2-yl)urea

C14H16BrF3N2O2 — CID 169150603

IUPAC1-[1-(3-bromophenyl)-2-hydroxyethyl]-3-(5,5,5-trifluoropent-1-en-2-yl)urea
SMILESC=C(CCC(F)(F)F)NC(=O)NC(CO)c1cccc(Br)c1
InChIInChI=1S/C14H16BrF3N2O2/c1-9(5-6-14(16,17)18)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)
InChIKeySVYVZVDRDDVZHH-UHFFFAOYSA-N
MW381.19 g/mol
LogP3.64
Rot. Bonds6

About 1-[1-(3-bromophenyl)-2-hydroxyethyl]-3-(5,5,5-trifluoropent-1-en-2-yl)urea

1-[1-(3-bromophenyl)-2-hydroxyethyl]-3-(5,5,5-trifluoropent-1-en-2-yl)urea (PubChem CID 169150603) 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-(5,5,5-trifluoropent-1-en-2-yl)urea.

Molecular Properties

Compound Name1-[1-(3-bromophenyl)-2-hydroxyethyl]-3-(5,5,5-trifluoropent-1-en-2-yl)urea
PubChem CID169150603
Molecular FormulaC14H16BrF3N2O2
Molecular Weight381.19 g/mol
Exact Mass380.03
IUPAC Name1-[1-(3-bromophenyl)-2-hydroxyethyl]-3-(5,5,5-trifluoropent-1-en-2-yl)urea
SMILESC=C(CCC(F)(F)F)NC(=O)NC(CO)c1cccc(Br)c1
InChIInChI=1S/C14H16BrF3N2O2/c1-9(5-6-14(16,17)18)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)
InChIKeySVYVZVDRDDVZHH-UHFFFAOYSA-N
XLogP3.64
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 ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 1-[1-(3-bromophenyl)-2-hydroxyethyl]-3-(5,5,5-trifluoropent-1-en-2-yl)urea with MolForge

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Related Compounds

US20250002452, Example 12
CID 169150596
US20250002452, Example 17
CID 169150632
US20250002452, Example 44
CID 169150652
1-[(3-Bromo-5-fluorophenyl)methyl]-3-[1-(2-hydroxyethyl)cyclobutyl]urea
CID 84587604
tert-Butyl (1-(5-bromo-2-fluorophenyl)-2-hydroxyethyl)carbamate
CID 116860943
[1-(3-Bromo-5-fluorophenyl)-2-hydroxyethyl]carbamic acid
CID 118045546
1-[(3-Bromophenyl)methyl]-3-[2-methyl-3-(trifluoromethyl)cyclobut-2-en-1-yl]urea;methanol
CID 169150531
1-[1-(3-Bromophenyl)-2-hydroxyethyl]-3-[3-(trifluoromethyl)but-3-enyl]urea
CID 169150618
1-[(3-Bromophenyl)methyl]-3-(5,5,5-trifluoropent-1-en-2-yl)urea;methanol
CID 169150643
1-[(3-Bromophenyl)methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea;methanol
CID 169150648
1-[1-(3-Bromophenyl)-2-hydroxyethyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea
CID 169767310
1-[1-(3-Bromophenyl)-2-hydroxyethyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea
CID 169767501

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromophenyl)-2-hydroxyethyl]-3-(5,5,5-trifluoropent-1-en-2-yl)urea?
The IUPAC name of 1-[1-(3-bromophenyl)-2-hydroxyethyl]-3-(5,5,5-trifluoropent-1-en-2-yl)urea (CID 169150603) is 1-[1-(3-bromophenyl)-2-hydroxyethyl]-3-(5,5,5-trifluoropent-1-en-2-yl)urea.
What is the SMILES notation for 1-[1-(3-bromophenyl)-2-hydroxyethyl]-3-(5,5,5-trifluoropent-1-en-2-yl)urea?
The canonical SMILES for 1-[1-(3-bromophenyl)-2-hydroxyethyl]-3-(5,5,5-trifluoropent-1-en-2-yl)urea is C=C(CCC(F)(F)F)NC(=O)NC(CO)c1cccc(Br)c1.
What is the InChIKey of 1-[1-(3-bromophenyl)-2-hydroxyethyl]-3-(5,5,5-trifluoropent-1-en-2-yl)urea?
The InChIKey is SVYVZVDRDDVZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF3N2O2/c1-9(5-6-14(16,17)18)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-(5,5,5-trifluoropent-1-en-2-yl)urea?
1-[1-(3-bromophenyl)-2-hydroxyethyl]-3-(5,5,5-trifluoropent-1-en-2-yl)urea has a molecular weight of 381.19 g/mol, XLogP of 3.64, 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-(5,5,5-trifluoropent-1-en-2-yl)urea is sourced from PubChem (CID 169150603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).