2-(3-bromoanilino)-6,6,6-trifluoro-2-methylhexan-1-ol

C13H17BrF3NO — CID 116536059

IUPAC2-(3-bromoanilino)-6,6,6-trifluoro-2-methylhexan-1-ol
SMILESCC(CO)(CCCC(F)(F)F)Nc1cccc(Br)c1
InChIInChI=1S/C13H17BrF3NO/c1-12(9-19,6-3-7-13(15,16)17)18-11-5-2-4-10(14)8-11/h2,4-5,8,18-19H,3,6-7,9H2,1H3
InChIKeyJLVRANNUZPPTJE-UHFFFAOYSA-N
MW340.18 g/mol
LogP4.34
Rot. Bonds6

About 2-(3-bromoanilino)-6,6,6-trifluoro-2-methylhexan-1-ol

2-(3-bromoanilino)-6,6,6-trifluoro-2-methylhexan-1-ol (PubChem CID 116536059) has the molecular formula C13H17BrF3NO and a molecular weight of 340.18 g/mol. Its IUPAC name is 2-(3-bromoanilino)-6,6,6-trifluoro-2-methylhexan-1-ol.

Molecular Properties

Compound Name2-(3-bromoanilino)-6,6,6-trifluoro-2-methylhexan-1-ol
PubChem CID116536059
Molecular FormulaC13H17BrF3NO
Molecular Weight340.18 g/mol
Exact Mass339.04
IUPAC Name2-(3-bromoanilino)-6,6,6-trifluoro-2-methylhexan-1-ol
SMILESCC(CO)(CCCC(F)(F)F)Nc1cccc(Br)c1
InChIInChI=1S/C13H17BrF3NO/c1-12(9-19,6-3-7-13(15,16)17)18-11-5-2-4-10(14)8-11/h2,4-5,8,18-19H,3,6-7,9H2,1H3
InChIKeyJLVRANNUZPPTJE-UHFFFAOYSA-N
XLogP4.34
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromoanilino)-6,6,6-trifluoro-2-methylhexan-1-ol?
The IUPAC name of 2-(3-bromoanilino)-6,6,6-trifluoro-2-methylhexan-1-ol (CID 116536059) is 2-(3-bromoanilino)-6,6,6-trifluoro-2-methylhexan-1-ol.
What is the SMILES notation for 2-(3-bromoanilino)-6,6,6-trifluoro-2-methylhexan-1-ol?
The canonical SMILES for 2-(3-bromoanilino)-6,6,6-trifluoro-2-methylhexan-1-ol is CC(CO)(CCCC(F)(F)F)Nc1cccc(Br)c1.
What is the InChIKey of 2-(3-bromoanilino)-6,6,6-trifluoro-2-methylhexan-1-ol?
The InChIKey is JLVRANNUZPPTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3NO/c1-12(9-19,6-3-7-13(15,16)17)18-11-5-2-4-10(14)8-11/h2,4-5,8,18-19H,3,6-7,9H2,1H3.
What are the key properties of 2-(3-bromoanilino)-6,6,6-trifluoro-2-methylhexan-1-ol?
2-(3-bromoanilino)-6,6,6-trifluoro-2-methylhexan-1-ol has a molecular weight of 340.18 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromoanilino)-6,6,6-trifluoro-2-methylhexan-1-ol is sourced from PubChem (CID 116536059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).