3-[4-(1,1-difluoro-3-methylbutyl)phenyl]-N-methylpropan-1-amine

C15H23F2N — CID 116992242

IUPAC3-[4-(1,1-difluoro-3-methylbutyl)phenyl]-N-methylpropan-1-amine
SMILESCNCCCc1ccc(C(F)(F)CC(C)C)cc1
InChIInChI=1S/C15H23F2N/c1-12(2)11-15(16,17)14-8-6-13(7-9-14)5-4-10-18-3/h6-9,12,18H,4-5,10-11H2,1-3H3
InChIKeyRZALMWFESSGKIY-UHFFFAOYSA-N
MW255.35 g/mol
LogP3.98
Rot. Bonds7

About 3-[4-(1,1-difluoro-3-methylbutyl)phenyl]-N-methylpropan-1-amine

3-[4-(1,1-difluoro-3-methylbutyl)phenyl]-N-methylpropan-1-amine (PubChem CID 116992242) has the molecular formula C15H23F2N and a molecular weight of 255.35 g/mol. Its IUPAC name is 3-[4-(1,1-difluoro-3-methylbutyl)phenyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[4-(1,1-difluoro-3-methylbutyl)phenyl]-N-methylpropan-1-amine
PubChem CID116992242
Molecular FormulaC15H23F2N
Molecular Weight255.35 g/mol
Exact Mass255.18
IUPAC Name3-[4-(1,1-difluoro-3-methylbutyl)phenyl]-N-methylpropan-1-amine
SMILESCNCCCc1ccc(C(F)(F)CC(C)C)cc1
InChIInChI=1S/C15H23F2N/c1-12(2)11-15(16,17)14-8-6-13(7-9-14)5-4-10-18-3/h6-9,12,18H,4-5,10-11H2,1-3H3
InChIKeyRZALMWFESSGKIY-UHFFFAOYSA-N
XLogP3.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[4-(1,1-difluoro-3-methylbutyl)phenyl]-N-methylpropan-1-amine with MolForge

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

Launch Full Analysis

Related Compounds

3-[4-(1,1-difluoro-3-methylbutyl)phenyl]propan-1-amine
CID 116992241
2-[4-(1,1-difluoro-3-methylbutyl)phenyl]ethanamine
CID 116992235
1-(chloromethyl)-4-(1,1-difluoro-3-methylbutyl)benzene
CID 116992261
2-[4-(1,1-difluoropropyl)phenyl]-N-methylethanamine
CID 116991893
N-[3-(4-tert-butylphenyl)propyl]-2-methylpropan-1-amine
CID 63498667
3,3-difluoro-N-methyl-3-(4-propylphenyl)propan-1-amine
CID 116838654
N-methyl-3-(4-methylphenyl)propan-1-amine
CID 10953856
2-[4-(2-fluoropropan-2-yl)phenyl]-N-methylethanamine
CID 84666441
3-[3-(1,1-difluoro-2-methylpropyl)phenyl]-N-methylpropan-1-amine
CID 116992650
3-[3-(1,1-difluoroethyl)phenyl]-N-methylpropan-1-amine
CID 116992431
N-methyl-3-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]propan-1-amine
CID 115086973
N-methyl-3-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62136889

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-difluoro-3-methylbutyl)phenyl]-N-methylpropan-1-amine?
The IUPAC name of 3-[4-(1,1-difluoro-3-methylbutyl)phenyl]-N-methylpropan-1-amine (CID 116992242) is 3-[4-(1,1-difluoro-3-methylbutyl)phenyl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[4-(1,1-difluoro-3-methylbutyl)phenyl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[4-(1,1-difluoro-3-methylbutyl)phenyl]-N-methylpropan-1-amine is CNCCCc1ccc(C(F)(F)CC(C)C)cc1.
What is the InChIKey of 3-[4-(1,1-difluoro-3-methylbutyl)phenyl]-N-methylpropan-1-amine?
The InChIKey is RZALMWFESSGKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2N/c1-12(2)11-15(16,17)14-8-6-13(7-9-14)5-4-10-18-3/h6-9,12,18H,4-5,10-11H2,1-3H3.
What are the key properties of 3-[4-(1,1-difluoro-3-methylbutyl)phenyl]-N-methylpropan-1-amine?
3-[4-(1,1-difluoro-3-methylbutyl)phenyl]-N-methylpropan-1-amine has a molecular weight of 255.35 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-difluoro-3-methylbutyl)phenyl]-N-methylpropan-1-amine is sourced from PubChem (CID 116992242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).