2-amino-4,4-difluoro-5-methyl-1-phenylhept-6-en-3-ol

C14H19F2NO — CID 23213409

IUPAC2-amino-4,4-difluoro-5-methyl-1-phenylhept-6-en-3-ol
SMILESC=CC(C)C(F)(F)C(O)C(N)Cc1ccccc1
InChIInChI=1S/C14H19F2NO/c1-3-10(2)14(15,16)13(18)12(17)9-11-7-5-4-6-8-11/h3-8,10,12-13,18H,1,9,17H2,2H3
InChIKeyGROSAUBENHWTGH-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.37
Rot. Bonds6

About 2-amino-4,4-difluoro-5-methyl-1-phenylhept-6-en-3-ol

2-amino-4,4-difluoro-5-methyl-1-phenylhept-6-en-3-ol (PubChem CID 23213409) has the molecular formula C14H19F2NO and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-amino-4,4-difluoro-5-methyl-1-phenylhept-6-en-3-ol.

Molecular Properties

Compound Name2-amino-4,4-difluoro-5-methyl-1-phenylhept-6-en-3-ol
PubChem CID23213409
Molecular FormulaC14H19F2NO
Molecular Weight255.31 g/mol
Exact Mass255.14
IUPAC Name2-amino-4,4-difluoro-5-methyl-1-phenylhept-6-en-3-ol
SMILESC=CC(C)C(F)(F)C(O)C(N)Cc1ccccc1
InChIInChI=1S/C14H19F2NO/c1-3-10(2)14(15,16)13(18)12(17)9-11-7-5-4-6-8-11/h3-8,10,12-13,18H,1,9,17H2,2H3
InChIKeyGROSAUBENHWTGH-UHFFFAOYSA-N
XLogP2.37
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-amino-4,4-difluoro-5-methyl-1-phenylhept-6-en-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,4-difluoro-5-methyl-1-phenylhept-6-en-3-ol?
The IUPAC name of 2-amino-4,4-difluoro-5-methyl-1-phenylhept-6-en-3-ol (CID 23213409) is 2-amino-4,4-difluoro-5-methyl-1-phenylhept-6-en-3-ol.
What is the SMILES notation for 2-amino-4,4-difluoro-5-methyl-1-phenylhept-6-en-3-ol?
The canonical SMILES for 2-amino-4,4-difluoro-5-methyl-1-phenylhept-6-en-3-ol is C=CC(C)C(F)(F)C(O)C(N)Cc1ccccc1.
What is the InChIKey of 2-amino-4,4-difluoro-5-methyl-1-phenylhept-6-en-3-ol?
The InChIKey is GROSAUBENHWTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO/c1-3-10(2)14(15,16)13(18)12(17)9-11-7-5-4-6-8-11/h3-8,10,12-13,18H,1,9,17H2,2H3.
What are the key properties of 2-amino-4,4-difluoro-5-methyl-1-phenylhept-6-en-3-ol?
2-amino-4,4-difluoro-5-methyl-1-phenylhept-6-en-3-ol has a molecular weight of 255.31 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,4-difluoro-5-methyl-1-phenylhept-6-en-3-ol is sourced from PubChem (CID 23213409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).