4-fluoro-N-(2H-tetrazol-5-ylmethyl)-2-(trifluoromethylsulfonyl)aniline

C9H7F4N5O2S — CID 62892667

IUPAC4-fluoro-N-(2H-tetrazol-5-ylmethyl)-2-(trifluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1cc(F)ccc1NCc1nn[nH]n1)C(F)(F)F
InChIInChI=1S/C9H7F4N5O2S/c10-5-1-2-6(14-4-8-15-17-18-16-8)7(3-5)21(19,20)9(11,12)13/h1-3,14H,4H2,(H,15,16,17,18)
InChIKeySMBDBEXTAOGCHR-UHFFFAOYSA-N
MW325.25 g/mol
LogP1.24
Rot. Bonds4

About 4-fluoro-N-(2H-tetrazol-5-ylmethyl)-2-(trifluoromethylsulfonyl)aniline

4-fluoro-N-(2H-tetrazol-5-ylmethyl)-2-(trifluoromethylsulfonyl)aniline (PubChem CID 62892667) has the molecular formula C9H7F4N5O2S and a molecular weight of 325.25 g/mol. Its IUPAC name is 4-fluoro-N-(2H-tetrazol-5-ylmethyl)-2-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound Name4-fluoro-N-(2H-tetrazol-5-ylmethyl)-2-(trifluoromethylsulfonyl)aniline
PubChem CID62892667
Molecular FormulaC9H7F4N5O2S
Molecular Weight325.25 g/mol
Exact Mass325.03
IUPAC Name4-fluoro-N-(2H-tetrazol-5-ylmethyl)-2-(trifluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1cc(F)ccc1NCc1nn[nH]n1)C(F)(F)F
InChIInChI=1S/C9H7F4N5O2S/c10-5-1-2-6(14-4-8-15-17-18-16-8)7(3-5)21(19,20)9(11,12)13/h1-3,14H,4H2,(H,15,16,17,18)
InChIKeySMBDBEXTAOGCHR-UHFFFAOYSA-N
XLogP1.24
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(2H-tetrazol-5-ylmethyl)-2-(trifluoromethylsulfonyl)aniline?
The IUPAC name of 4-fluoro-N-(2H-tetrazol-5-ylmethyl)-2-(trifluoromethylsulfonyl)aniline (CID 62892667) is 4-fluoro-N-(2H-tetrazol-5-ylmethyl)-2-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for 4-fluoro-N-(2H-tetrazol-5-ylmethyl)-2-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for 4-fluoro-N-(2H-tetrazol-5-ylmethyl)-2-(trifluoromethylsulfonyl)aniline is O=S(=O)(c1cc(F)ccc1NCc1nn[nH]n1)C(F)(F)F.
What is the InChIKey of 4-fluoro-N-(2H-tetrazol-5-ylmethyl)-2-(trifluoromethylsulfonyl)aniline?
The InChIKey is SMBDBEXTAOGCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F4N5O2S/c10-5-1-2-6(14-4-8-15-17-18-16-8)7(3-5)21(19,20)9(11,12)13/h1-3,14H,4H2,(H,15,16,17,18).
What are the key properties of 4-fluoro-N-(2H-tetrazol-5-ylmethyl)-2-(trifluoromethylsulfonyl)aniline?
4-fluoro-N-(2H-tetrazol-5-ylmethyl)-2-(trifluoromethylsulfonyl)aniline has a molecular weight of 325.25 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(2H-tetrazol-5-ylmethyl)-2-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 62892667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).