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

C16H9BrF6N6O — CID 87958845

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-1-[2-bromo-4-(2H-tetrazol-5-yl)phenyl]urea
SMILESNC(=O)N(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(-c2nn[nH]n2)cc1Br
InChIInChI=1S/C16H9BrF6N6O/c17-11-3-7(13-25-27-28-26-13)1-2-12(11)29(14(24)30)10-5-8(15(18,19)20)4-9(6-10)16(21,22)23/h1-6H,(H2,24,30)(H,25,26,27,28)
InChIKeyBVRKJJFWQOXRMW-UHFFFAOYSA-N
MW495.18 g/mol
LogP4.88
Rot. Bonds3

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

1-[3,5-bis(trifluoromethyl)phenyl]-1-[2-bromo-4-(2H-tetrazol-5-yl)phenyl]urea (PubChem CID 87958845) has the molecular formula C16H9BrF6N6O and a molecular weight of 495.18 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-1-[2-bromo-4-(2H-tetrazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-1-[2-bromo-4-(2H-tetrazol-5-yl)phenyl]urea
PubChem CID87958845
Molecular FormulaC16H9BrF6N6O
Molecular Weight495.18 g/mol
Exact Mass493.99
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-1-[2-bromo-4-(2H-tetrazol-5-yl)phenyl]urea
SMILESNC(=O)N(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(-c2nn[nH]n2)cc1Br
InChIInChI=1S/C16H9BrF6N6O/c17-11-3-7(13-25-27-28-26-13)1-2-12(11)29(14(24)30)10-5-8(15(18,19)20)4-9(6-10)16(21,22)23/h1-6H,(H2,24,30)(H,25,26,27,28)
InChIKeyBVRKJJFWQOXRMW-UHFFFAOYSA-N
XLogP4.88
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.18
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-4-(2H-tetrazol-5-yl)phenol
CID 135859940
1-[4-(aminomethyl)phenyl]-1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]urea
CID 174567026
5-(4-bromo-3-fluorophenyl)-2H-tetrazole
CID 131599403
N-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 42630657
N-[3-(2H-tetrazol-5-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 9404095
2,6-dibromo-4-(2H-tetrazol-5-yl)phenol
CID 137032179
3-(2H-tetrazol-5-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]benzoic acid
CID 68731011
5-(2H-tetrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-2,1-benzoxazole
CID 170102160
1-[4-(3-amino-1H-indazol-4-yl)-2-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]urea
CID 70893598
(3,3,3-trifluoro-2-methylpropyl) 4-(2H-tetrazol-5-yl)benzoate
CID 23540949
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(4-methoxyphenyl)-2-(2H-tetrazol-5-yl)phenyl]urea
CID 11168394
5-[3-bromo-4-(2-methylpropoxy)phenyl]-2H-tetrazole
CID 23540974

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-1-[2-bromo-4-(2H-tetrazol-5-yl)phenyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-1-[2-bromo-4-(2H-tetrazol-5-yl)phenyl]urea (CID 87958845) is 1-[3,5-bis(trifluoromethyl)phenyl]-1-[2-bromo-4-(2H-tetrazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-1-[2-bromo-4-(2H-tetrazol-5-yl)phenyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-1-[2-bromo-4-(2H-tetrazol-5-yl)phenyl]urea is NC(=O)N(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(-c2nn[nH]n2)cc1Br.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-1-[2-bromo-4-(2H-tetrazol-5-yl)phenyl]urea?
The InChIKey is BVRKJJFWQOXRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrF6N6O/c17-11-3-7(13-25-27-28-26-13)1-2-12(11)29(14(24)30)10-5-8(15(18,19)20)4-9(6-10)16(21,22)23/h1-6H,(H2,24,30)(H,25,26,27,28).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-1-[2-bromo-4-(2H-tetrazol-5-yl)phenyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-1-[2-bromo-4-(2H-tetrazol-5-yl)phenyl]urea has a molecular weight of 495.18 g/mol, XLogP of 4.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-1-[2-bromo-4-(2H-tetrazol-5-yl)phenyl]urea is sourced from PubChem (CID 87958845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).