N-(1H-benzimidazol-2-ylmethyl)-2-fluoro-N-methyl-4-nitroaniline

C15H13FN4O2 — CID 36789585

IUPACN-(1H-benzimidazol-2-ylmethyl)-2-fluoro-N-methyl-4-nitroaniline
SMILESCN(Cc1nc2ccccc2[nH]1)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C15H13FN4O2/c1-19(14-7-6-10(20(21)22)8-11(14)16)9-15-17-12-4-2-3-5-13(12)18-15/h2-8H,9H2,1H3,(H,17,18)
InChIKeyKYYQFBQOJMJXTL-UHFFFAOYSA-N
MW300.29 g/mol
LogP3.25
Rot. Bonds4

About N-(1H-benzimidazol-2-ylmethyl)-2-fluoro-N-methyl-4-nitroaniline

N-(1H-benzimidazol-2-ylmethyl)-2-fluoro-N-methyl-4-nitroaniline (PubChem CID 36789585) has the molecular formula C15H13FN4O2 and a molecular weight of 300.29 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-2-fluoro-N-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-2-fluoro-N-methyl-4-nitroaniline
PubChem CID36789585
Molecular FormulaC15H13FN4O2
Molecular Weight300.29 g/mol
Exact Mass300.10
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-2-fluoro-N-methyl-4-nitroaniline
SMILESCN(Cc1nc2ccccc2[nH]1)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C15H13FN4O2/c1-19(14-7-6-10(20(21)22)8-11(14)16)9-15-17-12-4-2-3-5-13(12)18-15/h2-8H,9H2,1H3,(H,17,18)
InChIKeyKYYQFBQOJMJXTL-UHFFFAOYSA-N
XLogP3.25
TPSA75.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-4-methyl-N-[(4-nitrophenyl)methyl]aniline
CID 71492459
1-(2-methoxyphenyl)-N-methyl-N-[(6-nitro-1H-benzimidazol-2-yl)methyl]methanamine
CID 167928952
3-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanenitrile
CID 54949151
zinc;bis(1H-benzimidazol-2-ylmethanol);dinitrate;hydrate
CID 139071089
2-(1H-benzimidazol-2-yl)-1-(4-nitrophenyl)ethanone
CID 3749366
N-(1H-benzimidazol-2-ylmethyl)-2-fluoro-N-methylbenzenesulfonamide
CID 35385353
N-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-4-nitroaniline
CID 133359321
N-methyl-N-(4-nitrophenyl)-1H-benzimidazol-2-amine
CID 58577716
1-(1-benzothiophen-3-yl)-N-methyl-N-[(6-nitro-1H-benzimidazol-2-yl)methyl]methanamine
CID 75510404
N'-(1H-benzimidazol-2-ylmethyl)-N'-methylpropane-1,3-diamine
CID 115319140
N,N-diethyl-2-fluoro-4-nitroaniline
CID 67995604
2-[2-(1H-benzimidazol-2-yl)ethylamino]-5-nitrobenzonitrile
CID 51429599

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-fluoro-N-methyl-4-nitroaniline?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-fluoro-N-methyl-4-nitroaniline (CID 36789585) is N-(1H-benzimidazol-2-ylmethyl)-2-fluoro-N-methyl-4-nitroaniline.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-2-fluoro-N-methyl-4-nitroaniline?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-2-fluoro-N-methyl-4-nitroaniline is CN(Cc1nc2ccccc2[nH]1)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-2-fluoro-N-methyl-4-nitroaniline?
The InChIKey is KYYQFBQOJMJXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O2/c1-19(14-7-6-10(20(21)22)8-11(14)16)9-15-17-12-4-2-3-5-13(12)18-15/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-2-fluoro-N-methyl-4-nitroaniline?
N-(1H-benzimidazol-2-ylmethyl)-2-fluoro-N-methyl-4-nitroaniline has a molecular weight of 300.29 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-2-fluoro-N-methyl-4-nitroaniline is sourced from PubChem (CID 36789585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).