4-fluoro-3-methyl-5-[1-(4,4,4-trifluorobutyl)tetrazol-5-yl]aniline

C12H13F4N5 — CID 103298205

IUPAC4-fluoro-3-methyl-5-[1-(4,4,4-trifluorobutyl)tetrazol-5-yl]aniline
SMILESCc1cc(N)cc(-c2nnnn2CCCC(F)(F)F)c1F
InChIInChI=1S/C12H13F4N5/c1-7-5-8(17)6-9(10(7)13)11-18-19-20-21(11)4-2-3-12(14,15)16/h5-6H,2-4,17H2,1H3
InChIKeyFBBHIASMNFGRNJ-UHFFFAOYSA-N
MW303.26 g/mol
LogP2.71
Rot. Bonds4

About 4-fluoro-3-methyl-5-[1-(4,4,4-trifluorobutyl)tetrazol-5-yl]aniline

4-fluoro-3-methyl-5-[1-(4,4,4-trifluorobutyl)tetrazol-5-yl]aniline (PubChem CID 103298205) has the molecular formula C12H13F4N5 and a molecular weight of 303.26 g/mol. Its IUPAC name is 4-fluoro-3-methyl-5-[1-(4,4,4-trifluorobutyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name4-fluoro-3-methyl-5-[1-(4,4,4-trifluorobutyl)tetrazol-5-yl]aniline
PubChem CID103298205
Molecular FormulaC12H13F4N5
Molecular Weight303.26 g/mol
Exact Mass303.11
IUPAC Name4-fluoro-3-methyl-5-[1-(4,4,4-trifluorobutyl)tetrazol-5-yl]aniline
SMILESCc1cc(N)cc(-c2nnnn2CCCC(F)(F)F)c1F
InChIInChI=1S/C12H13F4N5/c1-7-5-8(17)6-9(10(7)13)11-18-19-20-21(11)4-2-3-12(14,15)16/h5-6H,2-4,17H2,1H3
InChIKeyFBBHIASMNFGRNJ-UHFFFAOYSA-N
XLogP2.71
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-5-[1-(4,4,4-trifluorobutyl)tetrazol-5-yl]aniline?
The IUPAC name of 4-fluoro-3-methyl-5-[1-(4,4,4-trifluorobutyl)tetrazol-5-yl]aniline (CID 103298205) is 4-fluoro-3-methyl-5-[1-(4,4,4-trifluorobutyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 4-fluoro-3-methyl-5-[1-(4,4,4-trifluorobutyl)tetrazol-5-yl]aniline?
The canonical SMILES for 4-fluoro-3-methyl-5-[1-(4,4,4-trifluorobutyl)tetrazol-5-yl]aniline is Cc1cc(N)cc(-c2nnnn2CCCC(F)(F)F)c1F.
What is the InChIKey of 4-fluoro-3-methyl-5-[1-(4,4,4-trifluorobutyl)tetrazol-5-yl]aniline?
The InChIKey is FBBHIASMNFGRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4N5/c1-7-5-8(17)6-9(10(7)13)11-18-19-20-21(11)4-2-3-12(14,15)16/h5-6H,2-4,17H2,1H3.
What are the key properties of 4-fluoro-3-methyl-5-[1-(4,4,4-trifluorobutyl)tetrazol-5-yl]aniline?
4-fluoro-3-methyl-5-[1-(4,4,4-trifluorobutyl)tetrazol-5-yl]aniline has a molecular weight of 303.26 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-5-[1-(4,4,4-trifluorobutyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 103298205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).