3,5-dichloro-4-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]aniline

C15H12Cl2FN3 — CID 107572808

IUPAC3,5-dichloro-4-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]aniline
SMILESCn1c(CNc2cc(Cl)c(F)c(Cl)c2)nc2ccccc21
InChIInChI=1S/C15H12Cl2FN3/c1-21-13-5-3-2-4-12(13)20-14(21)8-19-9-6-10(16)15(18)11(17)7-9/h2-7,19H,8H2,1H3
InChIKeyGQKMJNKCWADCQQ-UHFFFAOYSA-N
MW324.19 g/mol
LogP4.63
Rot. Bonds3

About 3,5-dichloro-4-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]aniline

3,5-dichloro-4-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]aniline (PubChem CID 107572808) has the molecular formula C15H12Cl2FN3 and a molecular weight of 324.19 g/mol. Its IUPAC name is 3,5-dichloro-4-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name3,5-dichloro-4-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]aniline
PubChem CID107572808
Molecular FormulaC15H12Cl2FN3
Molecular Weight324.19 g/mol
Exact Mass323.04
IUPAC Name3,5-dichloro-4-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]aniline
SMILESCn1c(CNc2cc(Cl)c(F)c(Cl)c2)nc2ccccc21
InChIInChI=1S/C15H12Cl2FN3/c1-21-13-5-3-2-4-12(13)20-14(21)8-19-9-6-10(16)15(18)11(17)7-9/h2-7,19H,8H2,1H3
InChIKeyGQKMJNKCWADCQQ-UHFFFAOYSA-N
XLogP4.63
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.19
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,6-dichloro-4-[(1-methylbenzimidazol-2-yl)methylamino]phenol
CID 107679286
6-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]pyridin-3-amine
CID 103825773
2-chloro-5-[(1-methylbenzimidazol-2-yl)methylamino]benzonitrile
CID 63756584
2-bromo-5-chloro-4-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]aniline
CID 104722911
2-bromo-5-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]aniline
CID 107633206
2-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]aniline
CID 974484
2-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]benzenesulfonamide
CID 78809665
4-[(1-methylbenzimidazol-2-yl)methylamino]benzamide
CID 63757268
2-bromo-6-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]aniline
CID 107598333
N-[(1-methylbenzimidazol-2-yl)methyl]methanesulfonamide
CID 110712040
4-chloro-2-[(1-methylbenzimidazol-2-yl)methylamino]benzonitrile
CID 63756412
2-chloro-N-[(1-methylbenzimidazol-2-yl)methyl]benzamide
CID 17007407

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]aniline?
The IUPAC name of 3,5-dichloro-4-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]aniline (CID 107572808) is 3,5-dichloro-4-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]aniline.
What is the SMILES notation for 3,5-dichloro-4-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]aniline?
The canonical SMILES for 3,5-dichloro-4-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]aniline is Cn1c(CNc2cc(Cl)c(F)c(Cl)c2)nc2ccccc21.
What is the InChIKey of 3,5-dichloro-4-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]aniline?
The InChIKey is GQKMJNKCWADCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2FN3/c1-21-13-5-3-2-4-12(13)20-14(21)8-19-9-6-10(16)15(18)11(17)7-9/h2-7,19H,8H2,1H3.
What are the key properties of 3,5-dichloro-4-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]aniline?
3,5-dichloro-4-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]aniline has a molecular weight of 324.19 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]aniline is sourced from PubChem (CID 107572808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).