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

C16H8Cl2F6N6O — CID 11271678

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[2,4-dichloro-6-(2H-tetrazol-5-yl)phenyl]urea
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1c(Cl)cc(Cl)cc1-c1nn[nH]n1
InChIInChI=1S/C16H8Cl2F6N6O/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)
InChIKeyNWLQWXGKPZZWSH-UHFFFAOYSA-N
MW485.18 g/mol
LogP5.86
Rot. Bonds3

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

1-[3,5-bis(trifluoromethyl)phenyl]-3-[2,4-dichloro-6-(2H-tetrazol-5-yl)phenyl]urea (PubChem CID 11271678) has the molecular formula C16H8Cl2F6N6O and a molecular weight of 485.18 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2,4-dichloro-6-(2H-tetrazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[2,4-dichloro-6-(2H-tetrazol-5-yl)phenyl]urea
PubChem CID11271678
Molecular FormulaC16H8Cl2F6N6O
Molecular Weight485.18 g/mol
Exact Mass484.00
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[2,4-dichloro-6-(2H-tetrazol-5-yl)phenyl]urea
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1c(Cl)cc(Cl)cc1-c1nn[nH]n1
InChIInChI=1S/C16H8Cl2F6N6O/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)
InChIKeyNWLQWXGKPZZWSH-UHFFFAOYSA-N
XLogP5.86
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.18
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2,4-dichloro-6-(2H-tetrazol-5-yl)phenyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2,4-dichloro-6-(2H-tetrazol-5-yl)phenyl]urea (CID 11271678) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2,4-dichloro-6-(2H-tetrazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2,4-dichloro-6-(2H-tetrazol-5-yl)phenyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2,4-dichloro-6-(2H-tetrazol-5-yl)phenyl]urea is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1c(Cl)cc(Cl)cc1-c1nn[nH]n1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2,4-dichloro-6-(2H-tetrazol-5-yl)phenyl]urea?
The InChIKey is NWLQWXGKPZZWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2F6N6O/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-dichloro-6-(2H-tetrazol-5-yl)phenyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2,4-dichloro-6-(2H-tetrazol-5-yl)phenyl]urea has a molecular weight of 485.18 g/mol, XLogP of 5.86, 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-dichloro-6-(2H-tetrazol-5-yl)phenyl]urea is sourced from PubChem (CID 11271678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).