5-[5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methyltetrazole

C16H12BrF3N4 — CID 167681317

IUPAC5-[5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methyltetrazole
SMILESCn1nnc(-c2cc(Br)ccc2Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C16H12BrF3N4/c1-24-22-15(21-23-24)14-9-13(17)7-4-11(14)8-10-2-5-12(6-3-10)16(18,19)20/h2-7,9H,8H2,1H3
InChIKeyBKLJOLXXGFDZEJ-UHFFFAOYSA-N
MW397.20 g/mol
LogP4.25
Rot. Bonds3

About 5-[5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methyltetrazole

5-[5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methyltetrazole (PubChem CID 167681317) has the molecular formula C16H12BrF3N4 and a molecular weight of 397.20 g/mol. Its IUPAC name is 5-[5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methyltetrazole.

Molecular Properties

Compound Name5-[5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methyltetrazole
PubChem CID167681317
Molecular FormulaC16H12BrF3N4
Molecular Weight397.20 g/mol
Exact Mass396.02
IUPAC Name5-[5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methyltetrazole
SMILESCn1nnc(-c2cc(Br)ccc2Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C16H12BrF3N4/c1-24-22-15(21-23-24)14-9-13(17)7-4-11(14)8-10-2-5-12(6-3-10)16(18,19)20/h2-7,9H,8H2,1H3
InChIKeyBKLJOLXXGFDZEJ-UHFFFAOYSA-N
XLogP4.25
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.20
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]butan-1-one
CID 167532373
1-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(2-methyltetrazol-5-yl)phenyl]-3-methylbutan-1-one
CID 167631987
[3-(2-methyltetrazol-5-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]phenyl]boronic acid
CID 158989582
tert-butyl 4-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]butanoate
CID 167614209
3-methoxy-N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]propanamide
CID 167532423
N,N-diethyl-3-(2-methyltetrazol-5-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 167531582
4-[2-(2-aminoethoxy)ethoxy]-1-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]butan-1-one;tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]carbamate;3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid
CID 167622702
tert-butyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid
CID 167638737
1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]butan-2-ol
CID 158381907
N-[2-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]ethyl]acetamide
CID 146734891
6-bromo-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline
CID 151993760
3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]thietan-3-ol
CID 159174513

Frequently Asked Questions

What is the IUPAC name of 5-[5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methyltetrazole?
The IUPAC name of 5-[5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methyltetrazole (CID 167681317) is 5-[5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methyltetrazole.
What is the SMILES notation for 5-[5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methyltetrazole?
The canonical SMILES for 5-[5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methyltetrazole is Cn1nnc(-c2cc(Br)ccc2Cc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 5-[5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methyltetrazole?
The InChIKey is BKLJOLXXGFDZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF3N4/c1-24-22-15(21-23-24)14-9-13(17)7-4-11(14)8-10-2-5-12(6-3-10)16(18,19)20/h2-7,9H,8H2,1H3.
What are the key properties of 5-[5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methyltetrazole?
5-[5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methyltetrazole has a molecular weight of 397.20 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methyltetrazole is sourced from PubChem (CID 167681317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).