3-[1-(5-chloro-2-fluorophenyl)tetrazol-5-yl]-4-methylaniline

C14H11ClFN5 — CID 61352684

IUPAC3-[1-(5-chloro-2-fluorophenyl)tetrazol-5-yl]-4-methylaniline
SMILESCc1ccc(N)cc1-c1nnnn1-c1cc(Cl)ccc1F
InChIInChI=1S/C14H11ClFN5/c1-8-2-4-10(17)7-11(8)14-18-19-20-21(14)13-6-9(15)3-5-12(13)16/h2-7H,17H2,1H3
InChIKeyFOVBISAKORVXGL-UHFFFAOYSA-N
MW303.73 g/mol
LogP3.01
Rot. Bonds2

About 3-[1-(5-chloro-2-fluorophenyl)tetrazol-5-yl]-4-methylaniline

3-[1-(5-chloro-2-fluorophenyl)tetrazol-5-yl]-4-methylaniline (PubChem CID 61352684) has the molecular formula C14H11ClFN5 and a molecular weight of 303.73 g/mol. Its IUPAC name is 3-[1-(5-chloro-2-fluorophenyl)tetrazol-5-yl]-4-methylaniline.

Molecular Properties

Compound Name3-[1-(5-chloro-2-fluorophenyl)tetrazol-5-yl]-4-methylaniline
PubChem CID61352684
Molecular FormulaC14H11ClFN5
Molecular Weight303.73 g/mol
Exact Mass303.07
IUPAC Name3-[1-(5-chloro-2-fluorophenyl)tetrazol-5-yl]-4-methylaniline
SMILESCc1ccc(N)cc1-c1nnnn1-c1cc(Cl)ccc1F
InChIInChI=1S/C14H11ClFN5/c1-8-2-4-10(17)7-11(8)14-18-19-20-21(14)13-6-9(15)3-5-12(13)16/h2-7H,17H2,1H3
InChIKeyFOVBISAKORVXGL-UHFFFAOYSA-N
XLogP3.01
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.73
LogP ≤ 53.01
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

3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-methylaniline
CID 61354046
4-chloro-3-[1-(2,5-dichlorophenyl)tetrazol-5-yl]aniline
CID 61353052
3-[1-(2,5-difluorophenyl)tetrazol-5-yl]-4-fluoroaniline
CID 61353651
3-chloro-4-[1-(2-fluoro-5-methylphenyl)tetrazol-5-yl]aniline
CID 61378766
4-chloro-3-[1-(4-chloro-2-methylphenyl)tetrazol-5-yl]aniline
CID 61352885
2-[1-(5-chloro-2-fluorophenyl)tetrazol-5-yl]aniline
CID 61353022
3-[1-(2,5-dimethylphenyl)tetrazol-5-yl]-4-methylaniline
CID 61351662
4-methyl-3-[1-(2-methylphenyl)tetrazol-5-yl]aniline
CID 61376415
3-[1-(5-bromo-2-methylphenyl)tetrazol-5-yl]-4-fluoroaniline
CID 61377981
3-[1-(2,6-dichlorophenyl)tetrazol-5-yl]-4-methylaniline
CID 65499081
3-[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]-4-methylaniline
CID 61353886
3-[1-(3-fluoro-5-methylphenyl)tetrazol-5-yl]-4-methylaniline
CID 79047538

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-chloro-2-fluorophenyl)tetrazol-5-yl]-4-methylaniline?
The IUPAC name of 3-[1-(5-chloro-2-fluorophenyl)tetrazol-5-yl]-4-methylaniline (CID 61352684) is 3-[1-(5-chloro-2-fluorophenyl)tetrazol-5-yl]-4-methylaniline.
What is the SMILES notation for 3-[1-(5-chloro-2-fluorophenyl)tetrazol-5-yl]-4-methylaniline?
The canonical SMILES for 3-[1-(5-chloro-2-fluorophenyl)tetrazol-5-yl]-4-methylaniline is Cc1ccc(N)cc1-c1nnnn1-c1cc(Cl)ccc1F.
What is the InChIKey of 3-[1-(5-chloro-2-fluorophenyl)tetrazol-5-yl]-4-methylaniline?
The InChIKey is FOVBISAKORVXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN5/c1-8-2-4-10(17)7-11(8)14-18-19-20-21(14)13-6-9(15)3-5-12(13)16/h2-7H,17H2,1H3.
What are the key properties of 3-[1-(5-chloro-2-fluorophenyl)tetrazol-5-yl]-4-methylaniline?
3-[1-(5-chloro-2-fluorophenyl)tetrazol-5-yl]-4-methylaniline has a molecular weight of 303.73 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-chloro-2-fluorophenyl)tetrazol-5-yl]-4-methylaniline is sourced from PubChem (CID 61352684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).