1-[5-tert-butyl-4-fluoro-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one

C15H18F4N4O3 — CID 121300535

IUPAC1-[5-tert-butyl-4-fluoro-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cc(C(C)(C)C)c(F)cc2OCC(O)C(F)(F)F)c1=O
InChIInChI=1S/C15H18F4N4O3/c1-14(2,3)8-5-10(23-13(25)22(4)20-21-23)11(6-9(8)16)26-7-12(24)15(17,18)19/h5-6,12,24H,7H2,1-4H3
InChIKeyKMNFWWYDNDPSRL-UHFFFAOYSA-N
MW378.33 g/mol
LogP1.70
Rot. Bonds4

About 1-[5-tert-butyl-4-fluoro-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one

1-[5-tert-butyl-4-fluoro-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one (PubChem CID 121300535) has the molecular formula C15H18F4N4O3 and a molecular weight of 378.33 g/mol. Its IUPAC name is 1-[5-tert-butyl-4-fluoro-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[5-tert-butyl-4-fluoro-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one
PubChem CID121300535
Molecular FormulaC15H18F4N4O3
Molecular Weight378.33 g/mol
Exact Mass378.13
IUPAC Name1-[5-tert-butyl-4-fluoro-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cc(C(C)(C)C)c(F)cc2OCC(O)C(F)(F)F)c1=O
InChIInChI=1S/C15H18F4N4O3/c1-14(2,3)8-5-10(23-13(25)22(4)20-21-23)11(6-9(8)16)26-7-12(24)15(17,18)19/h5-6,12,24H,7H2,1-4H3
InChIKeyKMNFWWYDNDPSRL-UHFFFAOYSA-N
XLogP1.70
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-4-fluoro-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[5-tert-butyl-4-fluoro-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one (CID 121300535) is 1-[5-tert-butyl-4-fluoro-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[5-tert-butyl-4-fluoro-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[5-tert-butyl-4-fluoro-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one is Cn1nnn(-c2cc(C(C)(C)C)c(F)cc2OCC(O)C(F)(F)F)c1=O.
What is the InChIKey of 1-[5-tert-butyl-4-fluoro-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one?
The InChIKey is KMNFWWYDNDPSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F4N4O3/c1-14(2,3)8-5-10(23-13(25)22(4)20-21-23)11(6-9(8)16)26-7-12(24)15(17,18)19/h5-6,12,24H,7H2,1-4H3.
What are the key properties of 1-[5-tert-butyl-4-fluoro-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one?
1-[5-tert-butyl-4-fluoro-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one has a molecular weight of 378.33 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-4-fluoro-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 121300535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).