3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]azetidin-3-ol

C18H17F3N6O — CID 135372123

IUPAC3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]azetidin-3-ol
SMILESOC1(Cn2nnc(-c3ccccc3Nc3ccc(C(F)(F)F)cc3)n2)CNC1
InChIInChI=1S/C18H17F3N6O/c19-18(20,21)12-5-7-13(8-6-12)23-15-4-2-1-3-14(15)16-24-26-27(25-16)11-17(28)9-22-10-17/h1-8,22-23,28H,9-11H2
InChIKeyCVLHXPIADTUKHM-UHFFFAOYSA-N
MW390.37 g/mol
LogP2.44
Rot. Bonds5

About 3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]azetidin-3-ol

3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]azetidin-3-ol (PubChem CID 135372123) has the molecular formula C18H17F3N6O and a molecular weight of 390.37 g/mol. Its IUPAC name is 3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]azetidin-3-ol.

Molecular Properties

Compound Name3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]azetidin-3-ol
PubChem CID135372123
Molecular FormulaC18H17F3N6O
Molecular Weight390.37 g/mol
Exact Mass390.14
IUPAC Name3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]azetidin-3-ol
SMILESOC1(Cn2nnc(-c3ccccc3Nc3ccc(C(F)(F)F)cc3)n2)CNC1
InChIInChI=1S/C18H17F3N6O/c19-18(20,21)12-5-7-13(8-6-12)23-15-4-2-1-3-14(15)16-24-26-27(25-16)11-17(28)9-22-10-17/h1-8,22-23,28H,9-11H2
InChIKeyCVLHXPIADTUKHM-UHFFFAOYSA-N
XLogP2.44
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]azetidin-3-ol?
The IUPAC name of 3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]azetidin-3-ol (CID 135372123) is 3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]azetidin-3-ol.
What is the SMILES notation for 3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]azetidin-3-ol?
The canonical SMILES for 3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]azetidin-3-ol is OC1(Cn2nnc(-c3ccccc3Nc3ccc(C(F)(F)F)cc3)n2)CNC1.
What is the InChIKey of 3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]azetidin-3-ol?
The InChIKey is CVLHXPIADTUKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O/c19-18(20,21)12-5-7-13(8-6-12)23-15-4-2-1-3-14(15)16-24-26-27(25-16)11-17(28)9-22-10-17/h1-8,22-23,28H,9-11H2.
What are the key properties of 3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]azetidin-3-ol?
3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]azetidin-3-ol has a molecular weight of 390.37 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]azetidin-3-ol is sourced from PubChem (CID 135372123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).