5-fluoro-4-methyl-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)aniline

C14H16FN3 — CID 103590887

IUPAC5-fluoro-4-methyl-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)aniline
SMILESCc1cc(-n2cnc3c2CCCC3)c(N)cc1F
InChIInChI=1S/C14H16FN3/c1-9-6-14(11(16)7-10(9)15)18-8-17-12-4-2-3-5-13(12)18/h6-8H,2-5,16H2,1H3
InChIKeyXBZUWDSEFMVEQC-UHFFFAOYSA-N
MW245.30 g/mol
LogP2.78
Rot. Bonds1

About 5-fluoro-4-methyl-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)aniline

5-fluoro-4-methyl-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)aniline (PubChem CID 103590887) has the molecular formula C14H16FN3 and a molecular weight of 245.30 g/mol. Its IUPAC name is 5-fluoro-4-methyl-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)aniline.

Molecular Properties

Compound Name5-fluoro-4-methyl-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)aniline
PubChem CID103590887
Molecular FormulaC14H16FN3
Molecular Weight245.30 g/mol
Exact Mass245.13
IUPAC Name5-fluoro-4-methyl-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)aniline
SMILESCc1cc(-n2cnc3c2CCCC3)c(N)cc1F
InChIInChI=1S/C14H16FN3/c1-9-6-14(11(16)7-10(9)15)18-8-17-12-4-2-3-5-13(12)18/h6-8H,2-5,16H2,1H3
InChIKeyXBZUWDSEFMVEQC-UHFFFAOYSA-N
XLogP2.78
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(azepan-1-yl)-5-fluoro-4-methylaniline
CID 103589726
1-[5-(chloromethyl)-2-methylphenyl]-4,5,6,7-tetrahydrobenzimidazole
CID 105405946
1-(2-amino-4-fluoro-5-methylphenyl)-1,2,4-triazole-3-carbonitrile
CID 103590875
4-(4,5,6,7-tetrahydrobenzimidazol-1-yl)quinolin-7-amine
CID 103002037
5-fluoro-4-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)aniline
CID 103590451
(E)-3-[4-methyl-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)phenyl]prop-2-enoic acid
CID 105407649
1-[2-amino-4-(4,5,6,7-tetrahydrobenzimidazol-1-yl)phenyl]ethanone
CID 104529198
2-(2-ethyl-5-methylpyrrolidin-1-yl)-5-fluoro-4-methylaniline
CID 103590666
[5-fluoro-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)-3-pyridinyl]methanamine
CID 114035505
4-bromo-2-(5,6-dimethylbenzimidazol-1-yl)-5-fluoroaniline
CID 116736349
5-chloro-6-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pyridin-3-amine
CID 114046358
2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-5-fluoro-4-methylaniline
CID 103590364

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-methyl-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)aniline?
The IUPAC name of 5-fluoro-4-methyl-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)aniline (CID 103590887) is 5-fluoro-4-methyl-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)aniline.
What is the SMILES notation for 5-fluoro-4-methyl-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)aniline?
The canonical SMILES for 5-fluoro-4-methyl-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)aniline is Cc1cc(-n2cnc3c2CCCC3)c(N)cc1F.
What is the InChIKey of 5-fluoro-4-methyl-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)aniline?
The InChIKey is XBZUWDSEFMVEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3/c1-9-6-14(11(16)7-10(9)15)18-8-17-12-4-2-3-5-13(12)18/h6-8H,2-5,16H2,1H3.
What are the key properties of 5-fluoro-4-methyl-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)aniline?
5-fluoro-4-methyl-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)aniline has a molecular weight of 245.30 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-methyl-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)aniline is sourced from PubChem (CID 103590887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).