7-[5-(4-bromophenyl)tetrazol-2-yl]-1,1,1-trifluoroheptan-2-one

C14H14BrF3N4O — CID 58423652

IUPAC7-[5-(4-bromophenyl)tetrazol-2-yl]-1,1,1-trifluoroheptan-2-one
SMILESO=C(CCCCCn1nnc(-c2ccc(Br)cc2)n1)C(F)(F)F
InChIInChI=1S/C14H14BrF3N4O/c15-11-7-5-10(6-8-11)13-19-21-22(20-13)9-3-1-2-4-12(23)14(16,17)18/h5-8H,1-4,9H2
InChIKeyLEFFMROZYRXCOB-UHFFFAOYSA-N
MW391.19 g/mol
LogP3.79
Rot. Bonds7

About 7-[5-(4-bromophenyl)tetrazol-2-yl]-1,1,1-trifluoroheptan-2-one

7-[5-(4-bromophenyl)tetrazol-2-yl]-1,1,1-trifluoroheptan-2-one (PubChem CID 58423652) has the molecular formula C14H14BrF3N4O and a molecular weight of 391.19 g/mol. Its IUPAC name is 7-[5-(4-bromophenyl)tetrazol-2-yl]-1,1,1-trifluoroheptan-2-one.

Molecular Properties

Compound Name7-[5-(4-bromophenyl)tetrazol-2-yl]-1,1,1-trifluoroheptan-2-one
PubChem CID58423652
Molecular FormulaC14H14BrF3N4O
Molecular Weight391.19 g/mol
Exact Mass390.03
IUPAC Name7-[5-(4-bromophenyl)tetrazol-2-yl]-1,1,1-trifluoroheptan-2-one
SMILESO=C(CCCCCn1nnc(-c2ccc(Br)cc2)n1)C(F)(F)F
InChIInChI=1S/C14H14BrF3N4O/c15-11-7-5-10(6-8-11)13-19-21-22(20-13)9-3-1-2-4-12(23)14(16,17)18/h5-8H,1-4,9H2
InChIKeyLEFFMROZYRXCOB-UHFFFAOYSA-N
XLogP3.79
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.19
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[5-(4-fluorophenyl)tetrazol-2-yl]butanamide
CID 552573
N-[2-[5-(4-bromophenyl)tetrazol-2-yl]ethyl]acetamide
CID 8598069
7-[5-(4-bromophenyl)tetrazol-2-yl]-1,1,1-trifluoroheptan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 123992323
3-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]propanoic acid
CID 119089174
4-bromo-N'-[4-(5-phenyltetrazol-2-yl)butanoyl]benzohydrazide
CID 86874442
5-(4-bromophenyl)-2-(2-bromoprop-2-enyl)tetrazole
CID 52727894
2-[5-(4-bromophenyl)tetrazol-2-yl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7589128
[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]methanol
CID 604211
6-(5-phenyltetrazol-2-yl)hexan-3-one
CID 104623292
[4-(2-decyltetrazol-5-yl)phenyl] 4-decoxybenzoate
CID 102108808
2-(5-bromopentyl)-5-[3-[2-(5-bromopentyl)tetrazol-5-yl]phenyl]tetrazole
CID 10625565
2-[2-[5-(4-bromophenyl)tetrazol-2-yl]ethyl]pyridine
CID 30176128

Frequently Asked Questions

What is the IUPAC name of 7-[5-(4-bromophenyl)tetrazol-2-yl]-1,1,1-trifluoroheptan-2-one?
The IUPAC name of 7-[5-(4-bromophenyl)tetrazol-2-yl]-1,1,1-trifluoroheptan-2-one (CID 58423652) is 7-[5-(4-bromophenyl)tetrazol-2-yl]-1,1,1-trifluoroheptan-2-one.
What is the SMILES notation for 7-[5-(4-bromophenyl)tetrazol-2-yl]-1,1,1-trifluoroheptan-2-one?
The canonical SMILES for 7-[5-(4-bromophenyl)tetrazol-2-yl]-1,1,1-trifluoroheptan-2-one is O=C(CCCCCn1nnc(-c2ccc(Br)cc2)n1)C(F)(F)F.
What is the InChIKey of 7-[5-(4-bromophenyl)tetrazol-2-yl]-1,1,1-trifluoroheptan-2-one?
The InChIKey is LEFFMROZYRXCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF3N4O/c15-11-7-5-10(6-8-11)13-19-21-22(20-13)9-3-1-2-4-12(23)14(16,17)18/h5-8H,1-4,9H2.
What are the key properties of 7-[5-(4-bromophenyl)tetrazol-2-yl]-1,1,1-trifluoroheptan-2-one?
7-[5-(4-bromophenyl)tetrazol-2-yl]-1,1,1-trifluoroheptan-2-one has a molecular weight of 391.19 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(4-bromophenyl)tetrazol-2-yl]-1,1,1-trifluoroheptan-2-one is sourced from PubChem (CID 58423652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).