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

C15H13F2N3 — CID 107272709

IUPAC2-[2-(4,5-difluoro-1H-benzimidazol-2-yl)ethyl]aniline
SMILESNc1ccccc1CCc1nc2c(F)c(F)ccc2[nH]1
InChIInChI=1S/C15H13F2N3/c16-10-6-7-12-15(14(10)17)20-13(19-12)8-5-9-3-1-2-4-11(9)18/h1-4,6-7H,5,8,18H2,(H,19,20)
InChIKeyAPDGPBODNSZKBG-UHFFFAOYSA-N
MW273.29 g/mol
LogP3.21
Rot. Bonds3

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

2-[2-(4,5-difluoro-1H-benzimidazol-2-yl)ethyl]aniline (PubChem CID 107272709) has the molecular formula C15H13F2N3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 2-[2-(4,5-difluoro-1H-benzimidazol-2-yl)ethyl]aniline.

Molecular Properties

Compound Name2-[2-(4,5-difluoro-1H-benzimidazol-2-yl)ethyl]aniline
PubChem CID107272709
Molecular FormulaC15H13F2N3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name2-[2-(4,5-difluoro-1H-benzimidazol-2-yl)ethyl]aniline
SMILESNc1ccccc1CCc1nc2c(F)c(F)ccc2[nH]1
InChIInChI=1S/C15H13F2N3/c16-10-6-7-12-15(14(10)17)20-13(19-12)8-5-9-3-1-2-4-11(9)18/h1-4,6-7H,5,8,18H2,(H,19,20)
InChIKeyAPDGPBODNSZKBG-UHFFFAOYSA-N
XLogP3.21
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4,5-difluoro-1H-benzimidazol-2-yl)methoxy]aniline
CID 115911857
2-(4-chlorobutyl)-4,5-difluoro-1H-benzimidazole
CID 112556642
2-(cyclopropylmethyl)-4,5-difluoro-1H-benzimidazole
CID 112556693
5-(4,5-difluoro-1H-benzimidazol-2-yl)pentan-2-amine
CID 112556455
1-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpropan-2-amine
CID 83857791
2-[2-(5-ethoxy-1H-imidazo[4,5-b]pyridin-2-yl)ethyl]aniline
CID 107272695
2-(5-chloro-4-fluoro-1H-benzimidazol-2-yl)ethanamine
CID 126972905
3-[(4,5-difluoro-1H-benzimidazol-2-yl)methoxy]aniline
CID 115911848
N-[2-(4,5-difluoro-1H-benzimidazol-2-yl)ethyl]acetamide
CID 110477254
4,5-difluoro-2-[2-(3-methylphenoxy)ethyl]-1H-benzimidazole
CID 115911909
1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-amine
CID 112556533
2-chloro-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-fluoroacetamide
CID 167927042

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,5-difluoro-1H-benzimidazol-2-yl)ethyl]aniline?
The IUPAC name of 2-[2-(4,5-difluoro-1H-benzimidazol-2-yl)ethyl]aniline (CID 107272709) is 2-[2-(4,5-difluoro-1H-benzimidazol-2-yl)ethyl]aniline.
What is the SMILES notation for 2-[2-(4,5-difluoro-1H-benzimidazol-2-yl)ethyl]aniline?
The canonical SMILES for 2-[2-(4,5-difluoro-1H-benzimidazol-2-yl)ethyl]aniline is Nc1ccccc1CCc1nc2c(F)c(F)ccc2[nH]1.
What is the InChIKey of 2-[2-(4,5-difluoro-1H-benzimidazol-2-yl)ethyl]aniline?
The InChIKey is APDGPBODNSZKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3/c16-10-6-7-12-15(14(10)17)20-13(19-12)8-5-9-3-1-2-4-11(9)18/h1-4,6-7H,5,8,18H2,(H,19,20).
What are the key properties of 2-[2-(4,5-difluoro-1H-benzimidazol-2-yl)ethyl]aniline?
2-[2-(4,5-difluoro-1H-benzimidazol-2-yl)ethyl]aniline has a molecular weight of 273.29 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,5-difluoro-1H-benzimidazol-2-yl)ethyl]aniline is sourced from PubChem (CID 107272709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).