5-[2-bromo-N-methyl-4-(trifluoromethyl)anilino]pentan-1-ol

C13H17BrF3NO — CID 107203276

IUPAC5-[2-bromo-N-methyl-4-(trifluoromethyl)anilino]pentan-1-ol
SMILESCN(CCCCCO)c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C13H17BrF3NO/c1-18(7-3-2-4-8-19)12-6-5-10(9-11(12)14)13(15,16)17/h5-6,9,19H,2-4,7-8H2,1H3
InChIKeyXCXXZSWJCCLFQP-UHFFFAOYSA-N
MW340.18 g/mol
LogP4.07
Rot. Bonds6

About 5-[2-bromo-N-methyl-4-(trifluoromethyl)anilino]pentan-1-ol

5-[2-bromo-N-methyl-4-(trifluoromethyl)anilino]pentan-1-ol (PubChem CID 107203276) has the molecular formula C13H17BrF3NO and a molecular weight of 340.18 g/mol. Its IUPAC name is 5-[2-bromo-N-methyl-4-(trifluoromethyl)anilino]pentan-1-ol.

Molecular Properties

Compound Name5-[2-bromo-N-methyl-4-(trifluoromethyl)anilino]pentan-1-ol
PubChem CID107203276
Molecular FormulaC13H17BrF3NO
Molecular Weight340.18 g/mol
Exact Mass339.04
IUPAC Name5-[2-bromo-N-methyl-4-(trifluoromethyl)anilino]pentan-1-ol
SMILESCN(CCCCCO)c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C13H17BrF3NO/c1-18(7-3-2-4-8-19)12-6-5-10(9-11(12)14)13(15,16)17/h5-6,9,19H,2-4,7-8H2,1H3
InChIKeyXCXXZSWJCCLFQP-UHFFFAOYSA-N
XLogP4.07
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 54.07
H-Bond Donors ≤ 51
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 5-[2-bromo-N-methyl-4-(trifluoromethyl)anilino]pentan-1-ol?
The IUPAC name of 5-[2-bromo-N-methyl-4-(trifluoromethyl)anilino]pentan-1-ol (CID 107203276) is 5-[2-bromo-N-methyl-4-(trifluoromethyl)anilino]pentan-1-ol.
What is the SMILES notation for 5-[2-bromo-N-methyl-4-(trifluoromethyl)anilino]pentan-1-ol?
The canonical SMILES for 5-[2-bromo-N-methyl-4-(trifluoromethyl)anilino]pentan-1-ol is CN(CCCCCO)c1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 5-[2-bromo-N-methyl-4-(trifluoromethyl)anilino]pentan-1-ol?
The InChIKey is XCXXZSWJCCLFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3NO/c1-18(7-3-2-4-8-19)12-6-5-10(9-11(12)14)13(15,16)17/h5-6,9,19H,2-4,7-8H2,1H3.
What are the key properties of 5-[2-bromo-N-methyl-4-(trifluoromethyl)anilino]pentan-1-ol?
5-[2-bromo-N-methyl-4-(trifluoromethyl)anilino]pentan-1-ol has a molecular weight of 340.18 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-bromo-N-methyl-4-(trifluoromethyl)anilino]pentan-1-ol is sourced from PubChem (CID 107203276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).