1-[3,5-bis(trifluoromethyl)phenyl]-3-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]urea

C16H8Br2F6N6O — CID 11642685

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]urea
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1c(Br)cc(Br)cc1-c1nn[nH]n1
InChIInChI=1S/C16H8Br2F6N6O/c17-8-4-10(13-27-29-30-28-13)12(11(18)5-8)26-14(31)25-9-2-6(15(19,20)21)1-7(3-9)16(22,23)24/h1-5H,(H2,25,26,31)(H,27,28,29,30)
InChIKeyUZWJWROOLOOCPQ-UHFFFAOYSA-N
MW574.08 g/mol
LogP6.07
Rot. Bonds3

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]urea (PubChem CID 11642685) has the molecular formula C16H8Br2F6N6O and a molecular weight of 574.08 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]urea
PubChem CID11642685
Molecular FormulaC16H8Br2F6N6O
Molecular Weight574.08 g/mol
Exact Mass571.90
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]urea
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1c(Br)cc(Br)cc1-c1nn[nH]n1
InChIInChI=1S/C16H8Br2F6N6O/c17-8-4-10(13-27-29-30-28-13)12(11(18)5-8)26-14(31)25-9-2-6(15(19,20)21)1-7(3-9)16(22,23)24/h1-5H,(H2,25,26,31)(H,27,28,29,30)
InChIKeyUZWJWROOLOOCPQ-UHFFFAOYSA-N
XLogP6.07
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.08
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]urea with MolForge

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Related Compounds

NS3728
CID 71587684
NS 11021
CID 24825677
NS-3623
CID 9954236
Endovion
CID 10005966
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-sulfanylurea
CID 87441970
N-[3,5-bis(trifluoromethyl)-phenyl]-N-[4-bromo-2-(1h-tetrazol-5-yl)-phenyl] urea
CID 129852146
1-(3,5-Bis(trifluoromethyl)phenyl)-3-(4-bromo-2-(2-methyl-2h-tetrazol-5-yl)phenyl)thiourea
CID 129847630
1-(3-bromophenyl)-3-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]urea
CID 10274819
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-bromo-4-(2H-tetrazol-5-yl)phenyl]urea
CID 9848616
1-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 9984283
Unii-4P8laf78C2
CID 10161765
1-[4-bromo-2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 10224359

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]urea (CID 11642685) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]urea is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1c(Br)cc(Br)cc1-c1nn[nH]n1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]urea?
The InChIKey is UZWJWROOLOOCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Br2F6N6O/c17-8-4-10(13-27-29-30-28-13)12(11(18)5-8)26-14(31)25-9-2-6(15(19,20)21)1-7(3-9)16(22,23)24/h1-5H,(H2,25,26,31)(H,27,28,29,30).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]urea has a molecular weight of 574.08 g/mol, XLogP of 6.07, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]urea is sourced from PubChem (CID 11642685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).