4-chloro-5-[2-(3,3-difluorocyclobutyl)tetrazol-5-yl]-2-methylaniline

C12H12ClF2N5 — CID 171656343

IUPAC4-chloro-5-[2-(3,3-difluorocyclobutyl)tetrazol-5-yl]-2-methylaniline
SMILESCc1cc(Cl)c(-c2nnn(C3CC(F)(F)C3)n2)cc1N
InChIInChI=1S/C12H12ClF2N5/c1-6-2-9(13)8(3-10(6)16)11-17-19-20(18-11)7-4-12(14,15)5-7/h2-3,7H,4-5,16H2,1H3
InChIKeyMGDCEFNQEPKTPF-UHFFFAOYSA-N
MW299.71 g/mol
LogP2.85
Rot. Bonds2

About 4-chloro-5-[2-(3,3-difluorocyclobutyl)tetrazol-5-yl]-2-methylaniline

4-chloro-5-[2-(3,3-difluorocyclobutyl)tetrazol-5-yl]-2-methylaniline (PubChem CID 171656343) has the molecular formula C12H12ClF2N5 and a molecular weight of 299.71 g/mol. Its IUPAC name is 4-chloro-5-[2-(3,3-difluorocyclobutyl)tetrazol-5-yl]-2-methylaniline.

Molecular Properties

Compound Name4-chloro-5-[2-(3,3-difluorocyclobutyl)tetrazol-5-yl]-2-methylaniline
PubChem CID171656343
Molecular FormulaC12H12ClF2N5
Molecular Weight299.71 g/mol
Exact Mass299.07
IUPAC Name4-chloro-5-[2-(3,3-difluorocyclobutyl)tetrazol-5-yl]-2-methylaniline
SMILESCc1cc(Cl)c(-c2nnn(C3CC(F)(F)C3)n2)cc1N
InChIInChI=1S/C12H12ClF2N5/c1-6-2-9(13)8(3-10(6)16)11-17-19-20(18-11)7-4-12(14,15)5-7/h2-3,7H,4-5,16H2,1H3
InChIKeyMGDCEFNQEPKTPF-UHFFFAOYSA-N
XLogP2.85
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 52.85
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-chloro-5-[2-(3,3-difluorocyclobutyl)tetrazol-5-yl]-2-methylaniline?
The IUPAC name of 4-chloro-5-[2-(3,3-difluorocyclobutyl)tetrazol-5-yl]-2-methylaniline (CID 171656343) is 4-chloro-5-[2-(3,3-difluorocyclobutyl)tetrazol-5-yl]-2-methylaniline.
What is the SMILES notation for 4-chloro-5-[2-(3,3-difluorocyclobutyl)tetrazol-5-yl]-2-methylaniline?
The canonical SMILES for 4-chloro-5-[2-(3,3-difluorocyclobutyl)tetrazol-5-yl]-2-methylaniline is Cc1cc(Cl)c(-c2nnn(C3CC(F)(F)C3)n2)cc1N.
What is the InChIKey of 4-chloro-5-[2-(3,3-difluorocyclobutyl)tetrazol-5-yl]-2-methylaniline?
The InChIKey is MGDCEFNQEPKTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2N5/c1-6-2-9(13)8(3-10(6)16)11-17-19-20(18-11)7-4-12(14,15)5-7/h2-3,7H,4-5,16H2,1H3.
What are the key properties of 4-chloro-5-[2-(3,3-difluorocyclobutyl)tetrazol-5-yl]-2-methylaniline?
4-chloro-5-[2-(3,3-difluorocyclobutyl)tetrazol-5-yl]-2-methylaniline has a molecular weight of 299.71 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[2-(3,3-difluorocyclobutyl)tetrazol-5-yl]-2-methylaniline is sourced from PubChem (CID 171656343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).