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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Related Compounds

5-bromo-2-methyl-3-[1-(4,4,4-trifluorobutyl)tetrazol-5-yl]aniline
CID 107874031
3-(1-benzyltetrazol-5-yl)-4-fluoro-5-methylaniline
CID 103298118
2-methyl-5-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline
CID 115521931
3-(1-butyltetrazol-5-yl)-4-methylaniline
CID 61352668
2-chloro-6-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline
CID 115548061
4-methoxy-3-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline
CID 63227252
3-methyl-2-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline
CID 115521943
3-(1-butyltetrazol-5-yl)-4-fluoroaniline
CID 61351874
4-fluoro-3-methyl-5-[1-(4-methylpentan-2-yl)tetrazol-5-yl]aniline
CID 103298101
3-[5-(2-fluoro-3-methylphenyl)tetrazol-1-yl]propan-1-amine
CID 107111665
2-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline
CID 55175336
4-methyl-3-[1-(3-propoxypropyl)tetrazol-5-yl]aniline
CID 82946463

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).