4-[1-(5,6-difluoro-1H-benzimidazol-2-yl)cyclopropyl]aniline

C16H13F2N3 — CID 115913008

IUPAC4-[1-(5,6-difluoro-1H-benzimidazol-2-yl)cyclopropyl]aniline
SMILESNc1ccc(C2(c3nc4cc(F)c(F)cc4[nH]3)CC2)cc1
InChIInChI=1S/C16H13F2N3/c17-11-7-13-14(8-12(11)18)21-15(20-13)16(5-6-16)9-1-3-10(19)4-2-9/h1-4,7-8H,5-6,19H2,(H,20,21)
InChIKeyBZHYMKNBTXUQTF-UHFFFAOYSA-N
MW285.30 g/mol
LogP3.50
Rot. Bonds2

About 4-[1-(5,6-difluoro-1H-benzimidazol-2-yl)cyclopropyl]aniline

4-[1-(5,6-difluoro-1H-benzimidazol-2-yl)cyclopropyl]aniline (PubChem CID 115913008) has the molecular formula C16H13F2N3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 4-[1-(5,6-difluoro-1H-benzimidazol-2-yl)cyclopropyl]aniline.

Molecular Properties

Compound Name4-[1-(5,6-difluoro-1H-benzimidazol-2-yl)cyclopropyl]aniline
PubChem CID115913008
Molecular FormulaC16H13F2N3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name4-[1-(5,6-difluoro-1H-benzimidazol-2-yl)cyclopropyl]aniline
SMILESNc1ccc(C2(c3nc4cc(F)c(F)cc4[nH]3)CC2)cc1
InChIInChI=1S/C16H13F2N3/c17-11-7-13-14(8-12(11)18)21-15(20-13)16(5-6-16)9-1-3-10(19)4-2-9/h1-4,7-8H,5-6,19H2,(H,20,21)
InChIKeyBZHYMKNBTXUQTF-UHFFFAOYSA-N
XLogP3.50
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 53.50
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-[1-(5,6-difluoro-1H-benzimidazol-2-yl)cyclopropyl]aniline?
The IUPAC name of 4-[1-(5,6-difluoro-1H-benzimidazol-2-yl)cyclopropyl]aniline (CID 115913008) is 4-[1-(5,6-difluoro-1H-benzimidazol-2-yl)cyclopropyl]aniline.
What is the SMILES notation for 4-[1-(5,6-difluoro-1H-benzimidazol-2-yl)cyclopropyl]aniline?
The canonical SMILES for 4-[1-(5,6-difluoro-1H-benzimidazol-2-yl)cyclopropyl]aniline is Nc1ccc(C2(c3nc4cc(F)c(F)cc4[nH]3)CC2)cc1.
What is the InChIKey of 4-[1-(5,6-difluoro-1H-benzimidazol-2-yl)cyclopropyl]aniline?
The InChIKey is BZHYMKNBTXUQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3/c17-11-7-13-14(8-12(11)18)21-15(20-13)16(5-6-16)9-1-3-10(19)4-2-9/h1-4,7-8H,5-6,19H2,(H,20,21).
What are the key properties of 4-[1-(5,6-difluoro-1H-benzimidazol-2-yl)cyclopropyl]aniline?
4-[1-(5,6-difluoro-1H-benzimidazol-2-yl)cyclopropyl]aniline has a molecular weight of 285.30 g/mol, XLogP of 3.50, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5,6-difluoro-1H-benzimidazol-2-yl)cyclopropyl]aniline is sourced from PubChem (CID 115913008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).