2-[2-[3-(methylamino)propyl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline

C18H19F3N6 — CID 135372117

IUPAC2-[2-[3-(methylamino)propyl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline
SMILESCNCCCn1nnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C18H19F3N6/c1-22-11-4-12-27-25-17(24-26-27)15-5-2-3-6-16(15)23-14-9-7-13(8-10-14)18(19,20)21/h2-3,5-10,22-23H,4,11-12H2,1H3
InChIKeyKLEVSEYRWSZCEV-UHFFFAOYSA-N
MW376.39 g/mol
LogP3.71
Rot. Bonds7

About 2-[2-[3-(methylamino)propyl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline

2-[2-[3-(methylamino)propyl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline (PubChem CID 135372117) has the molecular formula C18H19F3N6 and a molecular weight of 376.39 g/mol. Its IUPAC name is 2-[2-[3-(methylamino)propyl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline.

Molecular Properties

Compound Name2-[2-[3-(methylamino)propyl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline
PubChem CID135372117
Molecular FormulaC18H19F3N6
Molecular Weight376.39 g/mol
Exact Mass376.16
IUPAC Name2-[2-[3-(methylamino)propyl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline
SMILESCNCCCn1nnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C18H19F3N6/c1-22-11-4-12-27-25-17(24-26-27)15-5-2-3-6-16(15)23-14-9-7-13(8-10-14)18(19,20)21/h2-3,5-10,22-23H,4,11-12H2,1H3
InChIKeyKLEVSEYRWSZCEV-UHFFFAOYSA-N
XLogP3.71
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(methylamino)propyl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline?
The IUPAC name of 2-[2-[3-(methylamino)propyl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline (CID 135372117) is 2-[2-[3-(methylamino)propyl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline.
What is the SMILES notation for 2-[2-[3-(methylamino)propyl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline?
The canonical SMILES for 2-[2-[3-(methylamino)propyl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline is CNCCCn1nnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 2-[2-[3-(methylamino)propyl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline?
The InChIKey is KLEVSEYRWSZCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6/c1-22-11-4-12-27-25-17(24-26-27)15-5-2-3-6-16(15)23-14-9-7-13(8-10-14)18(19,20)21/h2-3,5-10,22-23H,4,11-12H2,1H3.
What are the key properties of 2-[2-[3-(methylamino)propyl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline?
2-[2-[3-(methylamino)propyl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline has a molecular weight of 376.39 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(methylamino)propyl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 135372117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).