1-(1H-benzimidazol-2-yl)-N-[(3-chloro-5-fluorophenyl)methyl]ethanamine

C16H15ClFN3 — CID 114452848

IUPAC1-(1H-benzimidazol-2-yl)-N-[(3-chloro-5-fluorophenyl)methyl]ethanamine
SMILESCC(NCc1cc(F)cc(Cl)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H15ClFN3/c1-10(16-20-14-4-2-3-5-15(14)21-16)19-9-11-6-12(17)8-13(18)7-11/h2-8,10,19H,9H2,1H3,(H,20,21)
InChIKeyDMLGKWTVFFIPHL-UHFFFAOYSA-N
MW303.77 g/mol
LogP4.21
Rot. Bonds4

About 1-(1H-benzimidazol-2-yl)-N-[(3-chloro-5-fluorophenyl)methyl]ethanamine

1-(1H-benzimidazol-2-yl)-N-[(3-chloro-5-fluorophenyl)methyl]ethanamine (PubChem CID 114452848) has the molecular formula C16H15ClFN3 and a molecular weight of 303.77 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-yl)-N-[(3-chloro-5-fluorophenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(1H-benzimidazol-2-yl)-N-[(3-chloro-5-fluorophenyl)methyl]ethanamine
PubChem CID114452848
Molecular FormulaC16H15ClFN3
Molecular Weight303.77 g/mol
Exact Mass303.09
IUPAC Name1-(1H-benzimidazol-2-yl)-N-[(3-chloro-5-fluorophenyl)methyl]ethanamine
SMILESCC(NCc1cc(F)cc(Cl)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H15ClFN3/c1-10(16-20-14-4-2-3-5-15(14)21-16)19-9-11-6-12(17)8-13(18)7-11/h2-8,10,19H,9H2,1H3,(H,20,21)
InChIKeyDMLGKWTVFFIPHL-UHFFFAOYSA-N
XLogP4.21
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1H-benzimidazol-2-yl)-N-[(3,4-dichlorophenyl)methyl]ethanamine
CID 60664241
1-(1H-benzimidazol-2-yl)-N-[(3-chloro-4-methylphenyl)methyl]ethanamine
CID 106816789
1-(1H-benzimidazol-2-yl)-N-[(2,3-difluorophenyl)methyl]ethanamine
CID 63668582
1-(1H-benzimidazol-2-yl)-N-[(5-chlorofuran-2-yl)methyl]ethanamine
CID 60665126
1-(1H-benzimidazol-2-yl)-N-[(1-methylpyrrol-3-yl)methyl]ethanamine
CID 66397290
N-[(3-chloro-5-fluorophenyl)methyl]-1-(2-fluorophenyl)ethanamine
CID 114452647
(1R)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(2-fluorophenyl)ethanamine
CID 104928542
(1S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 104928541
1-(1H-benzimidazol-2-yl)-N-[(2-methylphenyl)methyl]ethanamine
CID 60664275
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-4-chloro-2-fluorobenzamide
CID 25345385
N-[1-(1H-benzimidazol-2-yl)ethyl]-4-chloro-2-fluorobenzamide
CID 17458136
N-[1-(1H-benzimidazol-2-yl)ethyl]-5-chloro-2-fluorobenzamide
CID 17459446

Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-yl)-N-[(3-chloro-5-fluorophenyl)methyl]ethanamine?
The IUPAC name of 1-(1H-benzimidazol-2-yl)-N-[(3-chloro-5-fluorophenyl)methyl]ethanamine (CID 114452848) is 1-(1H-benzimidazol-2-yl)-N-[(3-chloro-5-fluorophenyl)methyl]ethanamine.
What is the SMILES notation for 1-(1H-benzimidazol-2-yl)-N-[(3-chloro-5-fluorophenyl)methyl]ethanamine?
The canonical SMILES for 1-(1H-benzimidazol-2-yl)-N-[(3-chloro-5-fluorophenyl)methyl]ethanamine is CC(NCc1cc(F)cc(Cl)c1)c1nc2ccccc2[nH]1.
What is the InChIKey of 1-(1H-benzimidazol-2-yl)-N-[(3-chloro-5-fluorophenyl)methyl]ethanamine?
The InChIKey is DMLGKWTVFFIPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN3/c1-10(16-20-14-4-2-3-5-15(14)21-16)19-9-11-6-12(17)8-13(18)7-11/h2-8,10,19H,9H2,1H3,(H,20,21).
What are the key properties of 1-(1H-benzimidazol-2-yl)-N-[(3-chloro-5-fluorophenyl)methyl]ethanamine?
1-(1H-benzimidazol-2-yl)-N-[(3-chloro-5-fluorophenyl)methyl]ethanamine has a molecular weight of 303.77 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-yl)-N-[(3-chloro-5-fluorophenyl)methyl]ethanamine is sourced from PubChem (CID 114452848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).