4-bromo-N-butyl-6-(trifluoromethyl)-1H-benzimidazol-2-amine

C12H13BrF3N3 — CID 162668362

IUPAC4-bromo-N-butyl-6-(trifluoromethyl)-1H-benzimidazol-2-amine
SMILESCCCCNc1nc2c(Br)cc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C12H13BrF3N3/c1-2-3-4-17-11-18-9-6-7(12(14,15)16)5-8(13)10(9)19-11/h5-6H,2-4H2,1H3,(H2,17,18,19)
InChIKeyDRRJNXOHVDCSOH-UHFFFAOYSA-N
MW336.16 g/mol
LogP4.56
Rot. Bonds4

About 4-bromo-N-butyl-6-(trifluoromethyl)-1H-benzimidazol-2-amine

4-bromo-N-butyl-6-(trifluoromethyl)-1H-benzimidazol-2-amine (PubChem CID 162668362) has the molecular formula C12H13BrF3N3 and a molecular weight of 336.16 g/mol. Its IUPAC name is 4-bromo-N-butyl-6-(trifluoromethyl)-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name4-bromo-N-butyl-6-(trifluoromethyl)-1H-benzimidazol-2-amine
PubChem CID162668362
Molecular FormulaC12H13BrF3N3
Molecular Weight336.16 g/mol
Exact Mass335.02
IUPAC Name4-bromo-N-butyl-6-(trifluoromethyl)-1H-benzimidazol-2-amine
SMILESCCCCNc1nc2c(Br)cc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C12H13BrF3N3/c1-2-3-4-17-11-18-9-6-7(12(14,15)16)5-8(13)10(9)19-11/h5-6H,2-4H2,1H3,(H2,17,18,19)
InChIKeyDRRJNXOHVDCSOH-UHFFFAOYSA-N
XLogP4.56
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.16
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-butyl-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The IUPAC name of 4-bromo-N-butyl-6-(trifluoromethyl)-1H-benzimidazol-2-amine (CID 162668362) is 4-bromo-N-butyl-6-(trifluoromethyl)-1H-benzimidazol-2-amine.
What is the SMILES notation for 4-bromo-N-butyl-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The canonical SMILES for 4-bromo-N-butyl-6-(trifluoromethyl)-1H-benzimidazol-2-amine is CCCCNc1nc2c(Br)cc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of 4-bromo-N-butyl-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The InChIKey is DRRJNXOHVDCSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3N3/c1-2-3-4-17-11-18-9-6-7(12(14,15)16)5-8(13)10(9)19-11/h5-6H,2-4H2,1H3,(H2,17,18,19).
What are the key properties of 4-bromo-N-butyl-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
4-bromo-N-butyl-6-(trifluoromethyl)-1H-benzimidazol-2-amine has a molecular weight of 336.16 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-butyl-6-(trifluoromethyl)-1H-benzimidazol-2-amine is sourced from PubChem (CID 162668362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).