N-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethoxy-1H-benzimidazol-2-amine

C16H15ClFN3O2 — CID 82564535

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethoxy-1H-benzimidazol-2-amine
SMILESCOc1cc2nc(NCc3ccc(F)c(Cl)c3)[nH]c2cc1OC
InChIInChI=1S/C16H15ClFN3O2/c1-22-14-6-12-13(7-15(14)23-2)21-16(20-12)19-8-9-3-4-11(18)10(17)5-9/h3-7H,8H2,1-2H3,(H2,19,20,21)
InChIKeyVLXXFDVUWLQGJZ-UHFFFAOYSA-N
MW335.77 g/mol
LogP3.98
Rot. Bonds5

About N-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethoxy-1H-benzimidazol-2-amine

N-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethoxy-1H-benzimidazol-2-amine (PubChem CID 82564535) has the molecular formula C16H15ClFN3O2 and a molecular weight of 335.77 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethoxy-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethoxy-1H-benzimidazol-2-amine
PubChem CID82564535
Molecular FormulaC16H15ClFN3O2
Molecular Weight335.77 g/mol
Exact Mass335.08
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethoxy-1H-benzimidazol-2-amine
SMILESCOc1cc2nc(NCc3ccc(F)c(Cl)c3)[nH]c2cc1OC
InChIInChI=1S/C16H15ClFN3O2/c1-22-14-6-12-13(7-15(14)23-2)21-16(20-12)19-8-9-3-4-11(18)10(17)5-9/h3-7H,8H2,1-2H3,(H2,19,20,21)
InChIKeyVLXXFDVUWLQGJZ-UHFFFAOYSA-N
XLogP3.98
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.77
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,4-difluorophenyl)methyl]-5,6-dimethoxy-1H-benzimidazol-2-amine
CID 82564527
N-[(2-fluorophenyl)methyl]-5,6-dimethoxy-1H-benzimidazol-2-amine
CID 82563008
5,6-dimethoxy-N-(pyridin-3-ylmethyl)-1H-benzimidazol-2-amine
CID 82563006
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)methanamine
CID 60615931
6-chloro-N-[(4-chlorophenyl)methyl]-1H-benzimidazol-2-amine
CID 82562708
N-[(3,4-difluorophenyl)methyl]-6-methyl-1H-benzimidazol-2-amine
CID 82564325
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-chloro-4-methoxyphenyl)methanamine
CID 65021339
N-[(3,4-dichlorophenyl)methyl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-amine
CID 82564500
N-[(3-chlorophenyl)methyl]-6-methoxy-1H-benzimidazol-2-amine
CID 82564361
N-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-methylpyridin-4-amine
CID 106660477
5-[(3-chloro-4-fluorophenyl)methylamino]-2-methoxyphenol
CID 81145856
N-[(3-ethoxy-4-methoxyphenyl)methyl]-1H-benzimidazol-2-amine
CID 133410298

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethoxy-1H-benzimidazol-2-amine?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethoxy-1H-benzimidazol-2-amine (CID 82564535) is N-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethoxy-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethoxy-1H-benzimidazol-2-amine?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethoxy-1H-benzimidazol-2-amine is COc1cc2nc(NCc3ccc(F)c(Cl)c3)[nH]c2cc1OC.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethoxy-1H-benzimidazol-2-amine?
The InChIKey is VLXXFDVUWLQGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN3O2/c1-22-14-6-12-13(7-15(14)23-2)21-16(20-12)19-8-9-3-4-11(18)10(17)5-9/h3-7H,8H2,1-2H3,(H2,19,20,21).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethoxy-1H-benzimidazol-2-amine?
N-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethoxy-1H-benzimidazol-2-amine has a molecular weight of 335.77 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethoxy-1H-benzimidazol-2-amine is sourced from PubChem (CID 82564535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).