N-[1-(4,5-difluoro-1H-benzimidazol-2-yl)ethyl]propan-1-amine

C12H15F2N3 — CID 112556921

IUPACN-[1-(4,5-difluoro-1H-benzimidazol-2-yl)ethyl]propan-1-amine
SMILESCCCNC(C)c1nc2c(F)c(F)ccc2[nH]1
InChIInChI=1S/C12H15F2N3/c1-3-6-15-7(2)12-16-9-5-4-8(13)10(14)11(9)17-12/h4-5,7,15H,3,6H2,1-2H3,(H,16,17)
InChIKeyKSCYTBCKKISYBX-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.90
Rot. Bonds4

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

N-[1-(4,5-difluoro-1H-benzimidazol-2-yl)ethyl]propan-1-amine (PubChem CID 112556921) has the molecular formula C12H15F2N3 and a molecular weight of 239.27 g/mol. Its IUPAC name is N-[1-(4,5-difluoro-1H-benzimidazol-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(4,5-difluoro-1H-benzimidazol-2-yl)ethyl]propan-1-amine
PubChem CID112556921
Molecular FormulaC12H15F2N3
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC NameN-[1-(4,5-difluoro-1H-benzimidazol-2-yl)ethyl]propan-1-amine
SMILESCCCNC(C)c1nc2c(F)c(F)ccc2[nH]1
InChIInChI=1S/C12H15F2N3/c1-3-6-15-7(2)12-16-9-5-4-8(13)10(14)11(9)17-12/h4-5,7,15H,3,6H2,1-2H3,(H,16,17)
InChIKeyKSCYTBCKKISYBX-UHFFFAOYSA-N
XLogP2.90
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4,5-difluoro-1H-benzimidazol-2-yl)propan-1-amine
CID 112556437
1-(4,5-difluoro-1H-benzimidazol-2-yl)-3-methylbutan-1-amine
CID 112556492
4-(4,5-difluoro-1H-benzimidazol-2-yl)pentan-1-amine
CID 104683398
1-(1H-benzimidazol-2-yl)-N-[(2,3-difluorophenyl)methyl]ethanamine
CID 63668582
N-[1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl]propan-1-amine
CID 63024140
4,5-difluoro-2-(2,4,4-trimethylpentyl)-1H-benzimidazole
CID 112556805
1-(5-chloro-4-fluoro-1H-benzimidazol-2-yl)-2-methylbutan-1-amine
CID 114271711
N-[1-(2,6-difluorophenyl)ethyl]propan-1-amine
CID 24691254
2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-ethylbutan-1-amine
CID 112556635
N-[1-(2,5-difluorophenyl)ethyl]propan-1-amine
CID 24705464
N-[(2,6-difluoro-3-methylphenyl)-(1H-imidazol-2-yl)methyl]propan-1-amine
CID 82822556
4,5-difluoro-2-(3-propoxyphenyl)-1H-benzimidazole
CID 115911975

Frequently Asked Questions

What is the IUPAC name of N-[1-(4,5-difluoro-1H-benzimidazol-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(4,5-difluoro-1H-benzimidazol-2-yl)ethyl]propan-1-amine (CID 112556921) is N-[1-(4,5-difluoro-1H-benzimidazol-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(4,5-difluoro-1H-benzimidazol-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(4,5-difluoro-1H-benzimidazol-2-yl)ethyl]propan-1-amine is CCCNC(C)c1nc2c(F)c(F)ccc2[nH]1.
What is the InChIKey of N-[1-(4,5-difluoro-1H-benzimidazol-2-yl)ethyl]propan-1-amine?
The InChIKey is KSCYTBCKKISYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3/c1-3-6-15-7(2)12-16-9-5-4-8(13)10(14)11(9)17-12/h4-5,7,15H,3,6H2,1-2H3,(H,16,17).
What are the key properties of N-[1-(4,5-difluoro-1H-benzimidazol-2-yl)ethyl]propan-1-amine?
N-[1-(4,5-difluoro-1H-benzimidazol-2-yl)ethyl]propan-1-amine has a molecular weight of 239.27 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4,5-difluoro-1H-benzimidazol-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 112556921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).