2-[1-(2,3-difluorophenyl)tetrazol-5-yl]-4-fluoroaniline

C13H8F3N5 — CID 61376050

IUPAC2-[1-(2,3-difluorophenyl)tetrazol-5-yl]-4-fluoroaniline
SMILESNc1ccc(F)cc1-c1nnnn1-c1cccc(F)c1F
InChIInChI=1S/C13H8F3N5/c14-7-4-5-10(17)8(6-7)13-18-19-20-21(13)11-3-1-2-9(15)12(11)16/h1-6H,17H2
InChIKeyQDWVVMBRGWCTEH-UHFFFAOYSA-N
MW291.24 g/mol
LogP2.33
Rot. Bonds2

About 2-[1-(2,3-difluorophenyl)tetrazol-5-yl]-4-fluoroaniline

2-[1-(2,3-difluorophenyl)tetrazol-5-yl]-4-fluoroaniline (PubChem CID 61376050) has the molecular formula C13H8F3N5 and a molecular weight of 291.24 g/mol. Its IUPAC name is 2-[1-(2,3-difluorophenyl)tetrazol-5-yl]-4-fluoroaniline.

Molecular Properties

Compound Name2-[1-(2,3-difluorophenyl)tetrazol-5-yl]-4-fluoroaniline
PubChem CID61376050
Molecular FormulaC13H8F3N5
Molecular Weight291.24 g/mol
Exact Mass291.07
IUPAC Name2-[1-(2,3-difluorophenyl)tetrazol-5-yl]-4-fluoroaniline
SMILESNc1ccc(F)cc1-c1nnnn1-c1cccc(F)c1F
InChIInChI=1S/C13H8F3N5/c14-7-4-5-10(17)8(6-7)13-18-19-20-21(13)11-3-1-2-9(15)12(11)16/h1-6H,17H2
InChIKeyQDWVVMBRGWCTEH-UHFFFAOYSA-N
XLogP2.33
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.24
LogP ≤ 52.33
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

4-fluoro-2-[1-(2-methoxyphenyl)tetrazol-5-yl]aniline
CID 61351479
2-[1-(2-fluorophenyl)tetrazol-5-yl]-4-methylaniline
CID 65454704
4-fluoro-2-[1-(3-methylphenyl)tetrazol-5-yl]aniline
CID 61376405
4-chloro-2-[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]aniline
CID 61352440
2-[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]-4-fluoroaniline
CID 61354257
4-fluoro-2-[1-(3-fluoro-4-methylphenyl)tetrazol-5-yl]aniline
CID 61378117
2-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-5-fluoroaniline
CID 107638653
2-[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]-4-methylaniline
CID 65454889
2-chloro-3-[1-(2,5-difluorophenyl)tetrazol-5-yl]aniline
CID 115936164
3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine
CID 58179891
3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(3-ethoxyphenyl)pyridin-2-amine
CID 58179668
3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-(3,4-dimethoxyphenyl)pyridin-2-amine
CID 58180024

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-difluorophenyl)tetrazol-5-yl]-4-fluoroaniline?
The IUPAC name of 2-[1-(2,3-difluorophenyl)tetrazol-5-yl]-4-fluoroaniline (CID 61376050) is 2-[1-(2,3-difluorophenyl)tetrazol-5-yl]-4-fluoroaniline.
What is the SMILES notation for 2-[1-(2,3-difluorophenyl)tetrazol-5-yl]-4-fluoroaniline?
The canonical SMILES for 2-[1-(2,3-difluorophenyl)tetrazol-5-yl]-4-fluoroaniline is Nc1ccc(F)cc1-c1nnnn1-c1cccc(F)c1F.
What is the InChIKey of 2-[1-(2,3-difluorophenyl)tetrazol-5-yl]-4-fluoroaniline?
The InChIKey is QDWVVMBRGWCTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N5/c14-7-4-5-10(17)8(6-7)13-18-19-20-21(13)11-3-1-2-9(15)12(11)16/h1-6H,17H2.
What are the key properties of 2-[1-(2,3-difluorophenyl)tetrazol-5-yl]-4-fluoroaniline?
2-[1-(2,3-difluorophenyl)tetrazol-5-yl]-4-fluoroaniline has a molecular weight of 291.24 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-difluorophenyl)tetrazol-5-yl]-4-fluoroaniline is sourced from PubChem (CID 61376050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).