5-[[3,5-bis(trifluoromethyl)phenyl]-chloromethyl]-2-methyltetrazole

C11H7ClF6N4 — CID 87891626

IUPAC5-[[3,5-bis(trifluoromethyl)phenyl]-chloromethyl]-2-methyltetrazole
SMILESCn1nnc(C(Cl)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C11H7ClF6N4/c1-22-20-9(19-21-22)8(12)5-2-6(10(13,14)15)4-7(3-5)11(16,17)18/h2-4,8H,1H3
InChIKeyZDWGKJGHQRXADI-UHFFFAOYSA-N
MW344.65 g/mol
LogP3.58
Rot. Bonds2

About 5-[[3,5-bis(trifluoromethyl)phenyl]-chloromethyl]-2-methyltetrazole

5-[[3,5-bis(trifluoromethyl)phenyl]-chloromethyl]-2-methyltetrazole (PubChem CID 87891626) has the molecular formula C11H7ClF6N4 and a molecular weight of 344.65 g/mol. Its IUPAC name is 5-[[3,5-bis(trifluoromethyl)phenyl]-chloromethyl]-2-methyltetrazole.

Molecular Properties

Compound Name5-[[3,5-bis(trifluoromethyl)phenyl]-chloromethyl]-2-methyltetrazole
PubChem CID87891626
Molecular FormulaC11H7ClF6N4
Molecular Weight344.65 g/mol
Exact Mass344.03
IUPAC Name5-[[3,5-bis(trifluoromethyl)phenyl]-chloromethyl]-2-methyltetrazole
SMILESCn1nnc(C(Cl)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C11H7ClF6N4/c1-22-20-9(19-21-22)8(12)5-2-6(10(13,14)15)4-7(3-5)11(16,17)18/h2-4,8H,1H3
InChIKeyZDWGKJGHQRXADI-UHFFFAOYSA-N
XLogP3.58
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.65
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(S)-[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinoxaline
CID 87891901
(1R)-3-methyl-N-[(2-methyltetrazol-5-yl)methyl]-1-[3-(trifluoromethyl)phenyl]butan-1-amine
CID 99840996
N-methyl-2-(2-methyltetrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 107048370
ethyl (2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 91262661
(1R)-2,2-dimethyl-N-[(2-methyltetrazol-5-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 124626248
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 58966457
ethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene
CID 142256273
1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,5-bis(trifluoromethyl)benzene
CID 139245768
(1R,2R)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol
CID 101179006
1-tert-butyl-3-(difluoromethyl)-5-(trifluoromethyl)benzene
CID 165377879
2-(2-methyltetrazol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]ethanol
CID 107065711
3-[3,5-bis(trifluoromethyl)phenyl]-4-methoxypentan-2-ol
CID 174317253

Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-bis(trifluoromethyl)phenyl]-chloromethyl]-2-methyltetrazole?
The IUPAC name of 5-[[3,5-bis(trifluoromethyl)phenyl]-chloromethyl]-2-methyltetrazole (CID 87891626) is 5-[[3,5-bis(trifluoromethyl)phenyl]-chloromethyl]-2-methyltetrazole.
What is the SMILES notation for 5-[[3,5-bis(trifluoromethyl)phenyl]-chloromethyl]-2-methyltetrazole?
The canonical SMILES for 5-[[3,5-bis(trifluoromethyl)phenyl]-chloromethyl]-2-methyltetrazole is Cn1nnc(C(Cl)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of 5-[[3,5-bis(trifluoromethyl)phenyl]-chloromethyl]-2-methyltetrazole?
The InChIKey is ZDWGKJGHQRXADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF6N4/c1-22-20-9(19-21-22)8(12)5-2-6(10(13,14)15)4-7(3-5)11(16,17)18/h2-4,8H,1H3.
What are the key properties of 5-[[3,5-bis(trifluoromethyl)phenyl]-chloromethyl]-2-methyltetrazole?
5-[[3,5-bis(trifluoromethyl)phenyl]-chloromethyl]-2-methyltetrazole has a molecular weight of 344.65 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-bis(trifluoromethyl)phenyl]-chloromethyl]-2-methyltetrazole is sourced from PubChem (CID 87891626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).