1-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethylurea

C10H10BrF3N2O — CID 113225657

IUPAC1-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C10H10BrF3N2O/c1-2-15-9(17)16-8-4-3-6(11)5-7(8)10(12,13)14/h3-5H,2H2,1H3,(H2,15,16,17)
InChIKeySQCUBWKVORADEC-UHFFFAOYSA-N
MW311.10 g/mol
LogP3.61
Rot. Bonds2

About 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethylurea

1-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethylurea (PubChem CID 113225657) has the molecular formula C10H10BrF3N2O and a molecular weight of 311.10 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethylurea
PubChem CID113225657
Molecular FormulaC10H10BrF3N2O
Molecular Weight311.10 g/mol
Exact Mass309.99
IUPAC Name1-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C10H10BrF3N2O/c1-2-15-9(17)16-8-4-3-6(11)5-7(8)10(12,13)14/h3-5H,2H2,1H3,(H2,15,16,17)
InChIKeySQCUBWKVORADEC-UHFFFAOYSA-N
XLogP3.61
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.10
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-3-ethylurea
CID 61317348
1-(2,4-dibromophenyl)-3-ethylurea
CID 102364568
N-[4-bromo-2-(trifluoromethyl)phenyl]butanamide
CID 64590919
2-bromo-N-[4-bromo-2-(trifluoromethyl)phenyl]propanamide
CID 107904014
N-[4-bromo-2-(trifluoromethyl)phenyl]-2,2-difluoroacetamide
CID 103515406
(2R)-2-amino-N-[4-bromo-2-(trifluoromethyl)phenyl]propanamide
CID 54995593
N-[4-bromo-2-(trifluoromethyl)phenyl]-2-chloroacetamide
CID 2779486
2-[4-bromo-2-(trifluoromethyl)anilino]pentanoic acid
CID 65484577
(2S)-2-amino-N-[4-bromo-2-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 61178655
1-(5-bromo-2-chlorophenyl)-3-ethylurea
CID 60981700
methyl 5-bromo-2-(ethylcarbamoylamino)benzoate
CID 799287
5-bromo-N-ethyl-2-(trifluoromethyl)benzamide
CID 146021308

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethylurea?
The IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethylurea (CID 113225657) is 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethylurea.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethylurea?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethylurea is CCNC(=O)Nc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethylurea?
The InChIKey is SQCUBWKVORADEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF3N2O/c1-2-15-9(17)16-8-4-3-6(11)5-7(8)10(12,13)14/h3-5H,2H2,1H3,(H2,15,16,17).
What are the key properties of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethylurea?
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethylurea has a molecular weight of 311.10 g/mol, XLogP of 3.61, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethylurea is sourced from PubChem (CID 113225657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).