1-amino-2-(3,5-difluorophenyl)-4,4-dimethylhexan-3-ol

C14H21F2NO — CID 65189332

IUPAC1-amino-2-(3,5-difluorophenyl)-4,4-dimethylhexan-3-ol
SMILESCCC(C)(C)C(O)C(CN)c1cc(F)cc(F)c1
InChIInChI=1S/C14H21F2NO/c1-4-14(2,3)13(18)12(8-17)9-5-10(15)7-11(16)6-9/h5-7,12-13,18H,4,8,17H2,1-3H3
InChIKeyADMXLZQHNXYRKK-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.80
Rot. Bonds5

About 1-amino-2-(3,5-difluorophenyl)-4,4-dimethylhexan-3-ol

1-amino-2-(3,5-difluorophenyl)-4,4-dimethylhexan-3-ol (PubChem CID 65189332) has the molecular formula C14H21F2NO and a molecular weight of 257.32 g/mol. Its IUPAC name is 1-amino-2-(3,5-difluorophenyl)-4,4-dimethylhexan-3-ol.

Molecular Properties

Compound Name1-amino-2-(3,5-difluorophenyl)-4,4-dimethylhexan-3-ol
PubChem CID65189332
Molecular FormulaC14H21F2NO
Molecular Weight257.32 g/mol
Exact Mass257.16
IUPAC Name1-amino-2-(3,5-difluorophenyl)-4,4-dimethylhexan-3-ol
SMILESCCC(C)(C)C(O)C(CN)c1cc(F)cc(F)c1
InChIInChI=1S/C14H21F2NO/c1-4-14(2,3)13(18)12(8-17)9-5-10(15)7-11(16)6-9/h5-7,12-13,18H,4,8,17H2,1-3H3
InChIKeyADMXLZQHNXYRKK-UHFFFAOYSA-N
XLogP2.80
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(3,5-difluorophenyl)-4,4-dimethylhexan-3-ol?
The IUPAC name of 1-amino-2-(3,5-difluorophenyl)-4,4-dimethylhexan-3-ol (CID 65189332) is 1-amino-2-(3,5-difluorophenyl)-4,4-dimethylhexan-3-ol.
What is the SMILES notation for 1-amino-2-(3,5-difluorophenyl)-4,4-dimethylhexan-3-ol?
The canonical SMILES for 1-amino-2-(3,5-difluorophenyl)-4,4-dimethylhexan-3-ol is CCC(C)(C)C(O)C(CN)c1cc(F)cc(F)c1.
What is the InChIKey of 1-amino-2-(3,5-difluorophenyl)-4,4-dimethylhexan-3-ol?
The InChIKey is ADMXLZQHNXYRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NO/c1-4-14(2,3)13(18)12(8-17)9-5-10(15)7-11(16)6-9/h5-7,12-13,18H,4,8,17H2,1-3H3.
What are the key properties of 1-amino-2-(3,5-difluorophenyl)-4,4-dimethylhexan-3-ol?
1-amino-2-(3,5-difluorophenyl)-4,4-dimethylhexan-3-ol has a molecular weight of 257.32 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(3,5-difluorophenyl)-4,4-dimethylhexan-3-ol is sourced from PubChem (CID 65189332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).