4-(3,5-difluorophenoxy)-5,5-dimethylhexan-3-amine

C14H21F2NO — CID 62784471

IUPAC4-(3,5-difluorophenoxy)-5,5-dimethylhexan-3-amine
SMILESCCC(N)C(Oc1cc(F)cc(F)c1)C(C)(C)C
InChIInChI=1S/C14H21F2NO/c1-5-12(17)13(14(2,3)4)18-11-7-9(15)6-10(16)8-11/h6-8,12-13H,5,17H2,1-4H3
InChIKeyYBUQFZVFDQYKDE-UHFFFAOYSA-N
MW257.32 g/mol
LogP3.50
Rot. Bonds4

About 4-(3,5-difluorophenoxy)-5,5-dimethylhexan-3-amine

4-(3,5-difluorophenoxy)-5,5-dimethylhexan-3-amine (PubChem CID 62784471) has the molecular formula C14H21F2NO and a molecular weight of 257.32 g/mol. Its IUPAC name is 4-(3,5-difluorophenoxy)-5,5-dimethylhexan-3-amine.

Molecular Properties

Compound Name4-(3,5-difluorophenoxy)-5,5-dimethylhexan-3-amine
PubChem CID62784471
Molecular FormulaC14H21F2NO
Molecular Weight257.32 g/mol
Exact Mass257.16
IUPAC Name4-(3,5-difluorophenoxy)-5,5-dimethylhexan-3-amine
SMILESCCC(N)C(Oc1cc(F)cc(F)c1)C(C)(C)C
InChIInChI=1S/C14H21F2NO/c1-5-12(17)13(14(2,3)4)18-11-7-9(15)6-10(16)8-11/h6-8,12-13H,5,17H2,1-4H3
InChIKeyYBUQFZVFDQYKDE-UHFFFAOYSA-N
XLogP3.50
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorophenoxy)-5,5-dimethylhexan-3-amine?
The IUPAC name of 4-(3,5-difluorophenoxy)-5,5-dimethylhexan-3-amine (CID 62784471) is 4-(3,5-difluorophenoxy)-5,5-dimethylhexan-3-amine.
What is the SMILES notation for 4-(3,5-difluorophenoxy)-5,5-dimethylhexan-3-amine?
The canonical SMILES for 4-(3,5-difluorophenoxy)-5,5-dimethylhexan-3-amine is CCC(N)C(Oc1cc(F)cc(F)c1)C(C)(C)C.
What is the InChIKey of 4-(3,5-difluorophenoxy)-5,5-dimethylhexan-3-amine?
The InChIKey is YBUQFZVFDQYKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NO/c1-5-12(17)13(14(2,3)4)18-11-7-9(15)6-10(16)8-11/h6-8,12-13H,5,17H2,1-4H3.
What are the key properties of 4-(3,5-difluorophenoxy)-5,5-dimethylhexan-3-amine?
4-(3,5-difluorophenoxy)-5,5-dimethylhexan-3-amine has a molecular weight of 257.32 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorophenoxy)-5,5-dimethylhexan-3-amine is sourced from PubChem (CID 62784471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).