4-bromo-2-(2-methyltetrazol-5-yl)-N-[4-(trifluoromethyl)phenyl]aniline

C15H11BrF3N5 — CID 138681842

IUPAC4-bromo-2-(2-methyltetrazol-5-yl)-N-[4-(trifluoromethyl)phenyl]aniline
SMILESCn1nnc(-c2cc(Br)ccc2Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C15H11BrF3N5/c1-24-22-14(21-23-24)12-8-10(16)4-7-13(12)20-11-5-2-9(3-6-11)15(17,18)19/h2-8,20H,1H3
InChIKeyNMEWWDFCYGVAKR-UHFFFAOYSA-N
MW398.19 g/mol
LogP4.40
Rot. Bonds3

About 4-bromo-2-(2-methyltetrazol-5-yl)-N-[4-(trifluoromethyl)phenyl]aniline

4-bromo-2-(2-methyltetrazol-5-yl)-N-[4-(trifluoromethyl)phenyl]aniline (PubChem CID 138681842) has the molecular formula C15H11BrF3N5 and a molecular weight of 398.19 g/mol. Its IUPAC name is 4-bromo-2-(2-methyltetrazol-5-yl)-N-[4-(trifluoromethyl)phenyl]aniline.

Molecular Properties

Compound Name4-bromo-2-(2-methyltetrazol-5-yl)-N-[4-(trifluoromethyl)phenyl]aniline
PubChem CID138681842
Molecular FormulaC15H11BrF3N5
Molecular Weight398.19 g/mol
Exact Mass397.01
IUPAC Name4-bromo-2-(2-methyltetrazol-5-yl)-N-[4-(trifluoromethyl)phenyl]aniline
SMILESCn1nnc(-c2cc(Br)ccc2Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C15H11BrF3N5/c1-24-22-14(21-23-24)12-8-10(16)4-7-13(12)20-11-5-2-9(3-6-11)15(17,18)19/h2-8,20H,1H3
InChIKeyNMEWWDFCYGVAKR-UHFFFAOYSA-N
XLogP4.40
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.19
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-methyltetrazol-5-yl)-N-[4-(trifluoromethyl)phenyl]aniline?
The IUPAC name of 4-bromo-2-(2-methyltetrazol-5-yl)-N-[4-(trifluoromethyl)phenyl]aniline (CID 138681842) is 4-bromo-2-(2-methyltetrazol-5-yl)-N-[4-(trifluoromethyl)phenyl]aniline.
What is the SMILES notation for 4-bromo-2-(2-methyltetrazol-5-yl)-N-[4-(trifluoromethyl)phenyl]aniline?
The canonical SMILES for 4-bromo-2-(2-methyltetrazol-5-yl)-N-[4-(trifluoromethyl)phenyl]aniline is Cn1nnc(-c2cc(Br)ccc2Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 4-bromo-2-(2-methyltetrazol-5-yl)-N-[4-(trifluoromethyl)phenyl]aniline?
The InChIKey is NMEWWDFCYGVAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF3N5/c1-24-22-14(21-23-24)12-8-10(16)4-7-13(12)20-11-5-2-9(3-6-11)15(17,18)19/h2-8,20H,1H3.
What are the key properties of 4-bromo-2-(2-methyltetrazol-5-yl)-N-[4-(trifluoromethyl)phenyl]aniline?
4-bromo-2-(2-methyltetrazol-5-yl)-N-[4-(trifluoromethyl)phenyl]aniline has a molecular weight of 398.19 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-methyltetrazol-5-yl)-N-[4-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 138681842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).