N'-[6-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid

C19H18BrClF4N4O2 — CID 172697244

IUPACN'-[6-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid
SMILESCc1cc2nc(NCCN)n(Cc3ccc(F)c(Cl)c3)c2cc1Br.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17BrClFN4.C2HF3O2/c1-10-6-15-16(8-12(10)18)24(17(23-15)22-5-4-21)9-11-2-3-14(20)13(19)7-11;3-2(4,5)1(6)7/h2-3,6-8H,4-5,9,21H2,1H3,(H,22,23);(H,6,7)
InChIKeyCMFBQLJJHFZXJQ-UHFFFAOYSA-N
MW525.73 g/mol
LogP4.95
Rot. Bonds5

About N'-[6-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid

N'-[6-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid (PubChem CID 172697244) has the molecular formula C19H18BrClF4N4O2 and a molecular weight of 525.73 g/mol. Its IUPAC name is N'-[6-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN'-[6-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid
PubChem CID172697244
Molecular FormulaC19H18BrClF4N4O2
Molecular Weight525.73 g/mol
Exact Mass524.02
IUPAC NameN'-[6-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid
SMILESCc1cc2nc(NCCN)n(Cc3ccc(F)c(Cl)c3)c2cc1Br.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17BrClFN4.C2HF3O2/c1-10-6-15-16(8-12(10)18)24(17(23-15)22-5-4-21)9-11-2-3-14(20)13(19)7-11;3-2(4,5)1(6)7/h2-3,6-8H,4-5,9,21H2,1H3,(H,22,23);(H,6,7)
InChIKeyCMFBQLJJHFZXJQ-UHFFFAOYSA-N
XLogP4.95
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.73
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[6-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N'-[6-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid (CID 172697244) is N'-[6-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N'-[6-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N'-[6-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid is Cc1cc2nc(NCCN)n(Cc3ccc(F)c(Cl)c3)c2cc1Br.O=C(O)C(F)(F)F.
What is the InChIKey of N'-[6-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is CMFBQLJJHFZXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClFN4.C2HF3O2/c1-10-6-15-16(8-12(10)18)24(17(23-15)22-5-4-21)9-11-2-3-14(20)13(19)7-11;3-2(4,5)1(6)7/h2-3,6-8H,4-5,9,21H2,1H3,(H,22,23);(H,6,7).
What are the key properties of N'-[6-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid?
N'-[6-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 525.73 g/mol, XLogP of 4.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172697244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).