4,5-difluoro-2-(5-propan-2-yl-1H-imidazol-2-yl)aniline

C12H13F2N3 — CID 64863020

IUPAC4,5-difluoro-2-(5-propan-2-yl-1H-imidazol-2-yl)aniline
SMILESCC(C)c1cnc(-c2cc(F)c(F)cc2N)[nH]1
InChIInChI=1S/C12H13F2N3/c1-6(2)11-5-16-12(17-11)7-3-8(13)9(14)4-10(7)15/h3-6H,15H2,1-2H3,(H,16,17)
InChIKeyDQHGOJTUKQRBGC-UHFFFAOYSA-N
MW237.25 g/mol
LogP3.06
Rot. Bonds2

About 4,5-difluoro-2-(5-propan-2-yl-1H-imidazol-2-yl)aniline

4,5-difluoro-2-(5-propan-2-yl-1H-imidazol-2-yl)aniline (PubChem CID 64863020) has the molecular formula C12H13F2N3 and a molecular weight of 237.25 g/mol. Its IUPAC name is 4,5-difluoro-2-(5-propan-2-yl-1H-imidazol-2-yl)aniline.

Molecular Properties

Compound Name4,5-difluoro-2-(5-propan-2-yl-1H-imidazol-2-yl)aniline
PubChem CID64863020
Molecular FormulaC12H13F2N3
Molecular Weight237.25 g/mol
Exact Mass237.11
IUPAC Name4,5-difluoro-2-(5-propan-2-yl-1H-imidazol-2-yl)aniline
SMILESCC(C)c1cnc(-c2cc(F)c(F)cc2N)[nH]1
InChIInChI=1S/C12H13F2N3/c1-6(2)11-5-16-12(17-11)7-3-8(13)9(14)4-10(7)15/h3-6H,15H2,1-2H3,(H,16,17)
InChIKeyDQHGOJTUKQRBGC-UHFFFAOYSA-N
XLogP3.06
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-(5-propan-2-yl-1H-imidazol-2-yl)aniline?
The IUPAC name of 4,5-difluoro-2-(5-propan-2-yl-1H-imidazol-2-yl)aniline (CID 64863020) is 4,5-difluoro-2-(5-propan-2-yl-1H-imidazol-2-yl)aniline.
What is the SMILES notation for 4,5-difluoro-2-(5-propan-2-yl-1H-imidazol-2-yl)aniline?
The canonical SMILES for 4,5-difluoro-2-(5-propan-2-yl-1H-imidazol-2-yl)aniline is CC(C)c1cnc(-c2cc(F)c(F)cc2N)[nH]1.
What is the InChIKey of 4,5-difluoro-2-(5-propan-2-yl-1H-imidazol-2-yl)aniline?
The InChIKey is DQHGOJTUKQRBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3/c1-6(2)11-5-16-12(17-11)7-3-8(13)9(14)4-10(7)15/h3-6H,15H2,1-2H3,(H,16,17).
What are the key properties of 4,5-difluoro-2-(5-propan-2-yl-1H-imidazol-2-yl)aniline?
4,5-difluoro-2-(5-propan-2-yl-1H-imidazol-2-yl)aniline has a molecular weight of 237.25 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-(5-propan-2-yl-1H-imidazol-2-yl)aniline is sourced from PubChem (CID 64863020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).