6-(4-chloro-2-methylanilino)-7-fluoro-3-prop-2-enylbenzimidazole-5-carbaldehyde

C18H15ClFN3O — CID 130241061

IUPAC6-(4-chloro-2-methylanilino)-7-fluoro-3-prop-2-enylbenzimidazole-5-carbaldehyde
SMILESC=CCn1cnc2c(F)c(Nc3ccc(Cl)cc3C)c(C=O)cc21
InChIInChI=1S/C18H15ClFN3O/c1-3-6-23-10-21-18-15(23)8-12(9-24)17(16(18)20)22-14-5-4-13(19)7-11(14)2/h3-5,7-10,22H,1,6H2,2H3
InChIKeyYNPRNSVGGTVYJT-UHFFFAOYSA-N
MW343.79 g/mol
LogP4.88
Rot. Bonds5

About 6-(4-chloro-2-methylanilino)-7-fluoro-3-prop-2-enylbenzimidazole-5-carbaldehyde

6-(4-chloro-2-methylanilino)-7-fluoro-3-prop-2-enylbenzimidazole-5-carbaldehyde (PubChem CID 130241061) has the molecular formula C18H15ClFN3O and a molecular weight of 343.79 g/mol. Its IUPAC name is 6-(4-chloro-2-methylanilino)-7-fluoro-3-prop-2-enylbenzimidazole-5-carbaldehyde.

Molecular Properties

Compound Name6-(4-chloro-2-methylanilino)-7-fluoro-3-prop-2-enylbenzimidazole-5-carbaldehyde
PubChem CID130241061
Molecular FormulaC18H15ClFN3O
Molecular Weight343.79 g/mol
Exact Mass343.09
IUPAC Name6-(4-chloro-2-methylanilino)-7-fluoro-3-prop-2-enylbenzimidazole-5-carbaldehyde
SMILESC=CCn1cnc2c(F)c(Nc3ccc(Cl)cc3C)c(C=O)cc21
InChIInChI=1S/C18H15ClFN3O/c1-3-6-23-10-21-18-15(23)8-12(9-24)17(16(18)20)22-14-5-4-13(19)7-11(14)2/h3-5,7-10,22H,1,6H2,2H3
InChIKeyYNPRNSVGGTVYJT-UHFFFAOYSA-N
XLogP4.88
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.79
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(4-bromo-2-methylanilino)-7-fluoro-3-[4-(1-oxo-1,4-thiazinan-4-yl)butyl]benzimidazole-5-carbaldehyde
CID 142808179
6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carbaldehyde
CID 21114207
6-(4-chloro-2-methylanilino)-7-fluoro-3-(4-pyrrolidin-1-ylbutyl)benzimidazole-5-carboxamide
CID 130240962
6-(4-chloro-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-1-prop-2-enylbenzimidazole-5-carboxamide
CID 58890640
6-(4-chloro-2-methylanilino)-N-(cyclopropylmethoxy)-3-[4-(2,3-dihydro-1,4-oxazin-4-yl)butyl]-7-fluorobenzimidazole-5-carboxamide
CID 130240606
6-(4-chloro-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[4-(3-methylmorpholin-4-yl)butyl]benzimidazole-5-carboxamide
CID 130240603
5-(5-chloro-2-fluorophenyl)-3-prop-2-enylimidazol-4-amine
CID 114859665
6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-pent-4-enylbenzimidazole-5-carboxamide
CID 58890614
6-chloro-3-prop-2-enylquinazolin-4-one
CID 171354511
N-(4-chloro-2-methylphenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2036801
N-[4-chloro-2-(trifluoromethyl)phenyl]-4-methyl-1-prop-2-enylimidazol-2-amine
CID 106557210
4-chloro-2-(5,6-dimethylbenzimidazol-1-yl)benzaldehyde
CID 114844606

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-2-methylanilino)-7-fluoro-3-prop-2-enylbenzimidazole-5-carbaldehyde?
The IUPAC name of 6-(4-chloro-2-methylanilino)-7-fluoro-3-prop-2-enylbenzimidazole-5-carbaldehyde (CID 130241061) is 6-(4-chloro-2-methylanilino)-7-fluoro-3-prop-2-enylbenzimidazole-5-carbaldehyde.
What is the SMILES notation for 6-(4-chloro-2-methylanilino)-7-fluoro-3-prop-2-enylbenzimidazole-5-carbaldehyde?
The canonical SMILES for 6-(4-chloro-2-methylanilino)-7-fluoro-3-prop-2-enylbenzimidazole-5-carbaldehyde is C=CCn1cnc2c(F)c(Nc3ccc(Cl)cc3C)c(C=O)cc21.
What is the InChIKey of 6-(4-chloro-2-methylanilino)-7-fluoro-3-prop-2-enylbenzimidazole-5-carbaldehyde?
The InChIKey is YNPRNSVGGTVYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O/c1-3-6-23-10-21-18-15(23)8-12(9-24)17(16(18)20)22-14-5-4-13(19)7-11(14)2/h3-5,7-10,22H,1,6H2,2H3.
What are the key properties of 6-(4-chloro-2-methylanilino)-7-fluoro-3-prop-2-enylbenzimidazole-5-carbaldehyde?
6-(4-chloro-2-methylanilino)-7-fluoro-3-prop-2-enylbenzimidazole-5-carbaldehyde has a molecular weight of 343.79 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-2-methylanilino)-7-fluoro-3-prop-2-enylbenzimidazole-5-carbaldehyde is sourced from PubChem (CID 130241061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).