1-(4-bromophenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea

C12H11BrF6N2O — CID 71672109

IUPAC1-(4-bromophenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
SMILESCCC(NC(=O)Nc1ccc(Br)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H11BrF6N2O/c1-2-10(11(14,15)16,12(17,18)19)21-9(22)20-8-5-3-7(13)4-6-8/h3-6H,2H2,1H3,(H2,20,21,22)
InChIKeyZJCFBUZQWYBVIA-UHFFFAOYSA-N
MW393.13 g/mol
LogP4.84
Rot. Bonds3

About 1-(4-bromophenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea

1-(4-bromophenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea (PubChem CID 71672109) has the molecular formula C12H11BrF6N2O and a molecular weight of 393.13 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
PubChem CID71672109
Molecular FormulaC12H11BrF6N2O
Molecular Weight393.13 g/mol
Exact Mass392.00
IUPAC Name1-(4-bromophenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
SMILESCCC(NC(=O)Nc1ccc(Br)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H11BrF6N2O/c1-2-10(11(14,15)16,12(17,18)19)21-9(22)20-8-5-3-7(13)4-6-8/h3-6H,2H2,1H3,(H2,20,21,22)
InChIKeyZJCFBUZQWYBVIA-UHFFFAOYSA-N
XLogP4.84
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.13
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(4-bromophenyl)carbamoylamino]-2-ethylbutanoic acid
CID 79803571
2-[(4-bromophenyl)carbamoylamino]-2-methylbutanoic acid
CID 79798189
1-(4-bromophenyl)-3-(1-hydroxy-2-methylpentan-2-yl)urea
CID 111754119
1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
CID 5113422
2-ethyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 139384639
2-[[(4-bromophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid
CID 115430785
N-(4-bromophenyl)-2,2,3,3,3-pentafluoropropanamide
CID 532144
1-(4-bromophenyl)-3-(4-ethyl-4-methyl-2-oxohexyl)urea
CID 158170936
2-ethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid
CID 139384591
1-(4-bromophenyl)-3-(4-butylphenyl)urea
CID 108869207
1-(4-bromophenyl)-3-(2-methoxyethoxymethyl)urea
CID 108894240
ethyl N-[(4-bromophenyl)carbamoylamino]carbamate
CID 2954633

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea (CID 71672109) is 1-(4-bromophenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea is CCC(NC(=O)Nc1ccc(Br)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(4-bromophenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
The InChIKey is ZJCFBUZQWYBVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF6N2O/c1-2-10(11(14,15)16,12(17,18)19)21-9(22)20-8-5-3-7(13)4-6-8/h3-6H,2H2,1H3,(H2,20,21,22).
What are the key properties of 1-(4-bromophenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
1-(4-bromophenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea has a molecular weight of 393.13 g/mol, XLogP of 4.84, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea is sourced from PubChem (CID 71672109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).