3-methyl-1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butan-2-ol

C19H20F3N5O — CID 146402535

IUPAC3-methyl-1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butan-2-ol
SMILESCC(C)C(O)Cn1nnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C19H20F3N5O/c1-12(2)17(28)11-27-25-18(24-26-27)15-5-3-4-6-16(15)23-14-9-7-13(8-10-14)19(20,21)22/h3-10,12,17,23,28H,11H2,1-2H3
InChIKeyLDECOEYONLTUQV-UHFFFAOYSA-N
MW391.40 g/mol
LogP4.12
Rot. Bonds6

About 3-methyl-1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butan-2-ol

3-methyl-1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butan-2-ol (PubChem CID 146402535) has the molecular formula C19H20F3N5O and a molecular weight of 391.40 g/mol. Its IUPAC name is 3-methyl-1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butan-2-ol.

Molecular Properties

Compound Name3-methyl-1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butan-2-ol
PubChem CID146402535
Molecular FormulaC19H20F3N5O
Molecular Weight391.40 g/mol
Exact Mass391.16
IUPAC Name3-methyl-1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butan-2-ol
SMILESCC(C)C(O)Cn1nnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C19H20F3N5O/c1-12(2)17(28)11-27-25-18(24-26-27)15-5-3-4-6-16(15)23-14-9-7-13(8-10-14)19(20,21)22/h3-10,12,17,23,28H,11H2,1-2H3
InChIKeyLDECOEYONLTUQV-UHFFFAOYSA-N
XLogP4.12
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butan-2-ol?
The IUPAC name of 3-methyl-1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butan-2-ol (CID 146402535) is 3-methyl-1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butan-2-ol.
What is the SMILES notation for 3-methyl-1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butan-2-ol?
The canonical SMILES for 3-methyl-1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butan-2-ol is CC(C)C(O)Cn1nnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 3-methyl-1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butan-2-ol?
The InChIKey is LDECOEYONLTUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O/c1-12(2)17(28)11-27-25-18(24-26-27)15-5-3-4-6-16(15)23-14-9-7-13(8-10-14)19(20,21)22/h3-10,12,17,23,28H,11H2,1-2H3.
What are the key properties of 3-methyl-1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butan-2-ol?
3-methyl-1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butan-2-ol has a molecular weight of 391.40 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butan-2-ol is sourced from PubChem (CID 146402535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).