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

C20H20F3N5O2 — CID 135371571

IUPAC3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]oxan-3-ol
SMILESOC1(Cn2nnc(-c3ccccc3Nc3ccc(C(F)(F)F)cc3)n2)CCCOC1
InChIInChI=1S/C20H20F3N5O2/c21-20(22,23)14-6-8-15(9-7-14)24-17-5-2-1-4-16(17)18-25-27-28(26-18)12-19(29)10-3-11-30-13-19/h1-2,4-9,24,29H,3,10-13H2
InChIKeyXCNSHBMDCMBIKY-UHFFFAOYSA-N
MW419.41 g/mol
LogP3.64
Rot. Bonds5

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

3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]oxan-3-ol (PubChem CID 135371571) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is 3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]oxan-3-ol.

Molecular Properties

Compound Name3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]oxan-3-ol
PubChem CID135371571
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC Name3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]oxan-3-ol
SMILESOC1(Cn2nnc(-c3ccccc3Nc3ccc(C(F)(F)F)cc3)n2)CCCOC1
InChIInChI=1S/C20H20F3N5O2/c21-20(22,23)14-6-8-15(9-7-14)24-17-5-2-1-4-16(17)18-25-27-28(26-18)12-19(29)10-3-11-30-13-19/h1-2,4-9,24,29H,3,10-13H2
InChIKeyXCNSHBMDCMBIKY-UHFFFAOYSA-N
XLogP3.64
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]oxan-3-ol with MolForge

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Related Compounds

1-[[5-[2-[4-(Trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]cyclohexanol
CID 135371580
2-[2-[(2R,3R)-3-methoxybutan-2-yl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline
CID 135371672
2-[5-[5-Ethyl-2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethanol
CID 135371690
2-[2-[(2S,3S)-3-methoxybutan-2-yl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline
CID 135371700
1-[[5-[2-[4-(Trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]cyclopentan-1-ol
CID 135371787
2-[5-[3-Fluoro-2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethanol
CID 135372018
1-Phenyl-3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]piperidin-3-ol
CID 135372050
3-[[5-[2-[4-(Trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]oxolan-3-ol
CID 135372054
2-[5-[4-Fluoro-2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethanol
CID 135372104
3-[5-[2-[4-(Trifluoromethyl)anilino]phenyl]tetrazol-2-yl]propan-1-ol
CID 135372120
2-[2-(2-methoxycyclopentyl)tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline
CID 135372121
3-[[5-[2-[4-(Trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]azetidin-3-ol
CID 135372123

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]oxan-3-ol?
The IUPAC name of 3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]oxan-3-ol (CID 135371571) is 3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]oxan-3-ol.
What is the SMILES notation for 3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]oxan-3-ol?
The canonical SMILES for 3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]oxan-3-ol is OC1(Cn2nnc(-c3ccccc3Nc3ccc(C(F)(F)F)cc3)n2)CCCOC1.
What is the InChIKey of 3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]oxan-3-ol?
The InChIKey is XCNSHBMDCMBIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2/c21-20(22,23)14-6-8-15(9-7-14)24-17-5-2-1-4-16(17)18-25-27-28(26-18)12-19(29)10-3-11-30-13-19/h1-2,4-9,24,29H,3,10-13H2.
What are the key properties of 3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]oxan-3-ol?
3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]oxan-3-ol has a molecular weight of 419.41 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 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]oxan-3-ol is sourced from PubChem (CID 135371571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).