1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)urea

C11H12BrF3N2O2 — CID 84595173

IUPAC1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)urea
SMILESO=C(NCCO)NCc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H12BrF3N2O2/c12-8-2-1-7(9(5-8)11(13,14)15)6-17-10(19)16-3-4-18/h1-2,5,18H,3-4,6H2,(H2,16,17,19)
InChIKeyPPFCIBMQMZUIOG-UHFFFAOYSA-N
MW341.13 g/mol
LogP2.26
Rot. Bonds4

About 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)urea

1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)urea (PubChem CID 84595173) has the molecular formula C11H12BrF3N2O2 and a molecular weight of 341.13 g/mol. Its IUPAC name is 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)urea
PubChem CID84595173
Molecular FormulaC11H12BrF3N2O2
Molecular Weight341.13 g/mol
Exact Mass340.00
IUPAC Name1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)urea
SMILESO=C(NCCO)NCc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H12BrF3N2O2/c12-8-2-1-7(9(5-8)11(13,14)15)6-17-10(19)16-3-4-18/h1-2,5,18H,3-4,6H2,(H2,16,17,19)
InChIKeyPPFCIBMQMZUIOG-UHFFFAOYSA-N
XLogP2.26
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.13
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-Bromo-2-fluorophenyl)methyl]-3-(2-ethoxyethyl)urea
CID 56787624
1-[(5-Bromo-2-methylphenyl)methyl]-3-(3-hydroxypropyl)urea
CID 99824131
1-[(4-Bromo-2,6-difluorophenyl)methyl]-3-(2-hydroxyethyl)urea
CID 99824396
1-[(3-Bromo-2-fluoro-6-methylphenyl)methyl]-3-(2-hydroxyethyl)thiourea
CID 59050755
[4-Bromo-2-(trifluoromethyl)phenyl]methylcarbamic acid
CID 67199802
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]acetamide
CID 67238670
3-[[5-bromo-2-[(5R)-5-(difluoromethoxy)-2,2-dimethylheptyl]phenyl]methyl]-1-(hydroxymethyl)-1-methylurea
CID 70219761
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
CID 118139375
2-[[[(3-Bromo-2-fluoro-6-methylphenyl)methylamino]-sulfanylmethyl]amino]ethanol
CID 145578856
[4-Bromo-2-(difluoromethyl)phenyl]methylcarbamic acid
CID 146503348
N-[2-[2-(aminomethyl)-4-bromophenyl]ethyl]-2,2,2-trifluoroacetamide
CID 149808821
[5-Bromo-2-(trifluoromethyl)phenyl]methylcarbamic acid
CID 156297660

Frequently Asked Questions

What is the IUPAC name of 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)urea?
The IUPAC name of 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)urea (CID 84595173) is 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)urea?
The canonical SMILES for 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)urea is O=C(NCCO)NCc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)urea?
The InChIKey is PPFCIBMQMZUIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3N2O2/c12-8-2-1-7(9(5-8)11(13,14)15)6-17-10(19)16-3-4-18/h1-2,5,18H,3-4,6H2,(H2,16,17,19).
What are the key properties of 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)urea?
1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)urea has a molecular weight of 341.13 g/mol, XLogP of 2.26, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)urea is sourced from PubChem (CID 84595173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).