6-chloro-2-(4-fluoronaphthalen-1-yl)-1H-benzimidazole;[5-chloro-2-(4-fluoronaphthalen-1-yl)benzimidazol-1-yl]-(3,4-difluorophenyl)methanone;4-chloro-2-nitroaniline;3,4-difluorobenzoyl chloride;4-fluoronaphthalene-1-carbaldehyde;methane

C66H41Cl4F7N6O5 — CID 167595631

IUPAC6-chloro-2-(4-fluoronaphthalen-1-yl)-1H-benzimidazole;[5-chloro-2-(4-fluoronaphthalen-1-yl)benzimidazol-1-yl]-(3,4-difluorophenyl)methanone;4-chloro-2-nitroaniline;3,4-difluorobenzoyl chloride;4-fluoronaphthalene-1-carbaldehyde;methane
SMILESC.Fc1ccc(-c2nc3ccc(Cl)cc3[nH]2)c2ccccc12.Nc1ccc(Cl)cc1[N+](=O)[O-].O=C(Cl)c1ccc(F)c(F)c1.O=C(c1ccc(F)c(F)c1)n1c(-c2ccc(F)c3ccccc23)nc2cc(Cl)ccc21.O=Cc1ccc(F)c2ccccc12
InChIInChI=1S/C24H12ClF3N2O.C17H10ClFN2.C11H7FO.C7H3ClF2O.C6H5ClN2O2.CH4/c25-14-6-10-22-21(12-14)29-23(17-7-9-18(26)16-4-2-1-3-15(16)17)30(22)24(31)13-5-8-19(27)20(28)11-13;18-10-5-8-15-16(9-10)21-17(20-15)13-6-7-14(19)12-4-2-1-3-11(12)13;12-11-6-5-8(7-13)9-3-1-2-4-10(9)11;8-7(11)4-1-2-5(9)6(10)3-4;7-4-1-2-5(8)6(3-4)9(10)11;/h1-12H;1-9H,(H,20,21);1-7H;1-3H;1-3H,8H2;1H4
InChIKeyJAHODPMHIWGAGU-UHFFFAOYSA-N
MW1272.89 g/mol
LogP19.39
Rot. Bonds6

About 6-chloro-2-(4-fluoronaphthalen-1-yl)-1H-benzimidazole;[5-chloro-2-(4-fluoronaphthalen-1-yl)benzimidazol-1-yl]-(3,4-difluorophenyl)methanone;4-chloro-2-nitroaniline;3,4-difluorobenzoyl chloride;4-fluoronaphthalene-1-carbaldehyde;methane

6-chloro-2-(4-fluoronaphthalen-1-yl)-1H-benzimidazole;[5-chloro-2-(4-fluoronaphthalen-1-yl)benzimidazol-1-yl]-(3,4-difluorophenyl)methanone;4-chloro-2-nitroaniline;3,4-difluorobenzoyl chloride;4-fluoronaphthalene-1-carbaldehyde;methane (PubChem CID 167595631) has the molecular formula C66H41Cl4F7N6O5 and a molecular weight of 1272.89 g/mol. Its IUPAC name is 6-chloro-2-(4-fluoronaphthalen-1-yl)-1H-benzimidazole;[5-chloro-2-(4-fluoronaphthalen-1-yl)benzimidazol-1-yl]-(3,4-difluorophenyl)methanone;4-chloro-2-nitroaniline;3,4-difluorobenzoyl chloride;4-fluoronaphthalene-1-carbaldehyde;methane.

Molecular Properties

Compound Name6-chloro-2-(4-fluoronaphthalen-1-yl)-1H-benzimidazole;[5-chloro-2-(4-fluoronaphthalen-1-yl)benzimidazol-1-yl]-(3,4-difluorophenyl)methanone;4-chloro-2-nitroaniline;3,4-difluorobenzoyl chloride;4-fluoronaphthalene-1-carbaldehyde;methane
PubChem CID167595631
Molecular FormulaC66H41Cl4F7N6O5
Molecular Weight1272.89 g/mol
Exact Mass1270.18
IUPAC Name6-chloro-2-(4-fluoronaphthalen-1-yl)-1H-benzimidazole;[5-chloro-2-(4-fluoronaphthalen-1-yl)benzimidazol-1-yl]-(3,4-difluorophenyl)methanone;4-chloro-2-nitroaniline;3,4-difluorobenzoyl chloride;4-fluoronaphthalene-1-carbaldehyde;methane
SMILESC.Fc1ccc(-c2nc3ccc(Cl)cc3[nH]2)c2ccccc12.Nc1ccc(Cl)cc1[N+](=O)[O-].O=C(Cl)c1ccc(F)c(F)c1.O=C(c1ccc(F)c(F)c1)n1c(-c2ccc(F)c3ccccc23)nc2cc(Cl)ccc21.O=Cc1ccc(F)c2ccccc12
InChIInChI=1S/C24H12ClF3N2O.C17H10ClFN2.C11H7FO.C7H3ClF2O.C6H5ClN2O2.CH4/c25-14-6-10-22-21(12-14)29-23(17-7-9-18(26)16-4-2-1-3-15(16)17)30(22)24(31)13-5-8-19(27)20(28)11-13;18-10-5-8-15-16(9-10)21-17(20-15)13-6-7-14(19)12-4-2-1-3-11(12)13;12-11-6-5-8(7-13)9-3-1-2-4-10(9)11;8-7(11)4-1-2-5(9)6(10)3-4;7-4-1-2-5(8)6(3-4)9(10)11;/h1-12H;1-9H,(H,20,21);1-7H;1-3H;1-3H,8H2;1H4
InChIKeyJAHODPMHIWGAGU-UHFFFAOYSA-N
XLogP19.39
TPSA166.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001272.89
LogP ≤ 519.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-chloro-2-(4-fluoronaphthalen-1-yl)-1H-benzimidazole;[5-chloro-2-(4-fluoronaphthalen-1-yl)benzimidazol-1-yl]-(3,4-difluorophenyl)methanone;4-chloro-2-nitroaniline;3,4-difluorobenzoyl chloride;4-fluoronaphthalene-1-carbaldehyde;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(4-fluoronaphthalen-1-yl)-1H-benzimidazole;[5-chloro-2-(4-fluoronaphthalen-1-yl)benzimidazol-1-yl]-(3,4-difluorophenyl)methanone;4-chloro-2-nitroaniline;3,4-difluorobenzoyl chloride;4-fluoronaphthalene-1-carbaldehyde;methane?
The IUPAC name of 6-chloro-2-(4-fluoronaphthalen-1-yl)-1H-benzimidazole;[5-chloro-2-(4-fluoronaphthalen-1-yl)benzimidazol-1-yl]-(3,4-difluorophenyl)methanone;4-chloro-2-nitroaniline;3,4-difluorobenzoyl chloride;4-fluoronaphthalene-1-carbaldehyde;methane (CID 167595631) is 6-chloro-2-(4-fluoronaphthalen-1-yl)-1H-benzimidazole;[5-chloro-2-(4-fluoronaphthalen-1-yl)benzimidazol-1-yl]-(3,4-difluorophenyl)methanone;4-chloro-2-nitroaniline;3,4-difluorobenzoyl chloride;4-fluoronaphthalene-1-carbaldehyde;methane.
What is the SMILES notation for 6-chloro-2-(4-fluoronaphthalen-1-yl)-1H-benzimidazole;[5-chloro-2-(4-fluoronaphthalen-1-yl)benzimidazol-1-yl]-(3,4-difluorophenyl)methanone;4-chloro-2-nitroaniline;3,4-difluorobenzoyl chloride;4-fluoronaphthalene-1-carbaldehyde;methane?
The canonical SMILES for 6-chloro-2-(4-fluoronaphthalen-1-yl)-1H-benzimidazole;[5-chloro-2-(4-fluoronaphthalen-1-yl)benzimidazol-1-yl]-(3,4-difluorophenyl)methanone;4-chloro-2-nitroaniline;3,4-difluorobenzoyl chloride;4-fluoronaphthalene-1-carbaldehyde;methane is C.Fc1ccc(-c2nc3ccc(Cl)cc3[nH]2)c2ccccc12.Nc1ccc(Cl)cc1[N+](=O)[O-].O=C(Cl)c1ccc(F)c(F)c1.O=C(c1ccc(F)c(F)c1)n1c(-c2ccc(F)c3ccccc23)nc2cc(Cl)ccc21.O=Cc1ccc(F)c2ccccc12.
What is the InChIKey of 6-chloro-2-(4-fluoronaphthalen-1-yl)-1H-benzimidazole;[5-chloro-2-(4-fluoronaphthalen-1-yl)benzimidazol-1-yl]-(3,4-difluorophenyl)methanone;4-chloro-2-nitroaniline;3,4-difluorobenzoyl chloride;4-fluoronaphthalene-1-carbaldehyde;methane?
The InChIKey is JAHODPMHIWGAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12ClF3N2O.C17H10ClFN2.C11H7FO.C7H3ClF2O.C6H5ClN2O2.CH4/c25-14-6-10-22-21(12-14)29-23(17-7-9-18(26)16-4-2-1-3-15(16)17)30(22)24(31)13-5-8-19(27)20(28)11-13;18-10-5-8-15-16(9-10)21-17(20-15)13-6-7-14(19)12-4-2-1-3-11(12)13;12-11-6-5-8(7-13)9-3-1-2-4-10(9)11;8-7(11)4-1-2-5(9)6(10)3-4;7-4-1-2-5(8)6(3-4)9(10)11;/h1-12H;1-9H,(H,20,21);1-7H;1-3H;1-3H,8H2;1H4.
What are the key properties of 6-chloro-2-(4-fluoronaphthalen-1-yl)-1H-benzimidazole;[5-chloro-2-(4-fluoronaphthalen-1-yl)benzimidazol-1-yl]-(3,4-difluorophenyl)methanone;4-chloro-2-nitroaniline;3,4-difluorobenzoyl chloride;4-fluoronaphthalene-1-carbaldehyde;methane?
6-chloro-2-(4-fluoronaphthalen-1-yl)-1H-benzimidazole;[5-chloro-2-(4-fluoronaphthalen-1-yl)benzimidazol-1-yl]-(3,4-difluorophenyl)methanone;4-chloro-2-nitroaniline;3,4-difluorobenzoyl chloride;4-fluoronaphthalene-1-carbaldehyde;methane has a molecular weight of 1272.89 g/mol, XLogP of 19.39, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(4-fluoronaphthalen-1-yl)-1H-benzimidazole;[5-chloro-2-(4-fluoronaphthalen-1-yl)benzimidazol-1-yl]-(3,4-difluorophenyl)methanone;4-chloro-2-nitroaniline;3,4-difluorobenzoyl chloride;4-fluoronaphthalene-1-carbaldehyde;methane is sourced from PubChem (CID 167595631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).