3-[3-(1,1-difluoro-2-methylpropyl)phenyl]-N-methylpropan-1-amine

C14H21F2N — CID 116992650

IUPAC3-[3-(1,1-difluoro-2-methylpropyl)phenyl]-N-methylpropan-1-amine
SMILESCNCCCc1cccc(C(F)(F)C(C)C)c1
InChIInChI=1S/C14H21F2N/c1-11(2)14(15,16)13-8-4-6-12(10-13)7-5-9-17-3/h4,6,8,10-11,17H,5,7,9H2,1-3H3
InChIKeyJOOZLJNUKPFLQG-UHFFFAOYSA-N
MW241.32 g/mol
LogP3.59
Rot. Bonds6

About 3-[3-(1,1-difluoro-2-methylpropyl)phenyl]-N-methylpropan-1-amine

3-[3-(1,1-difluoro-2-methylpropyl)phenyl]-N-methylpropan-1-amine (PubChem CID 116992650) has the molecular formula C14H21F2N and a molecular weight of 241.32 g/mol. Its IUPAC name is 3-[3-(1,1-difluoro-2-methylpropyl)phenyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[3-(1,1-difluoro-2-methylpropyl)phenyl]-N-methylpropan-1-amine
PubChem CID116992650
Molecular FormulaC14H21F2N
Molecular Weight241.32 g/mol
Exact Mass241.16
IUPAC Name3-[3-(1,1-difluoro-2-methylpropyl)phenyl]-N-methylpropan-1-amine
SMILESCNCCCc1cccc(C(F)(F)C(C)C)c1
InChIInChI=1S/C14H21F2N/c1-11(2)14(15,16)13-8-4-6-12(10-13)7-5-9-17-3/h4,6,8,10-11,17H,5,7,9H2,1-3H3
InChIKeyJOOZLJNUKPFLQG-UHFFFAOYSA-N
XLogP3.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(1,1-difluoroethyl)phenyl]-N-methylpropan-1-amine
CID 116992431
2-[3-(1,1-difluoro-2-methylpropyl)phenyl]ethanol
CID 116992678
4-[3-(1,1-difluoro-2-methylpropyl)phenyl]-2-methylbutan-2-amine
CID 116992656
N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 23512860
3-[3-(3-methoxypropyl)phenyl]-N-methylpropan-1-amine
CID 143800069
3-[4-(1,1-difluoro-3-methylbutyl)phenyl]-N-methylpropan-1-amine
CID 116992242
N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 55134831
N-methyl-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]propan-1-amine
CID 115091428
N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine;molecular hydrogen
CID 145483676
3-[3-(1-fluorocyclobutyl)phenyl]-N-methylpropan-1-amine
CID 84724872
1-(3,7-dimethyloctyl)-3-(trifluoromethyl)benzene
CID 177308905
3-[3-[(1-fluorocyclobutyl)methyl]phenyl]-N-methylpropan-1-amine
CID 84727157

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,1-difluoro-2-methylpropyl)phenyl]-N-methylpropan-1-amine?
The IUPAC name of 3-[3-(1,1-difluoro-2-methylpropyl)phenyl]-N-methylpropan-1-amine (CID 116992650) is 3-[3-(1,1-difluoro-2-methylpropyl)phenyl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[3-(1,1-difluoro-2-methylpropyl)phenyl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[3-(1,1-difluoro-2-methylpropyl)phenyl]-N-methylpropan-1-amine is CNCCCc1cccc(C(F)(F)C(C)C)c1.
What is the InChIKey of 3-[3-(1,1-difluoro-2-methylpropyl)phenyl]-N-methylpropan-1-amine?
The InChIKey is JOOZLJNUKPFLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N/c1-11(2)14(15,16)13-8-4-6-12(10-13)7-5-9-17-3/h4,6,8,10-11,17H,5,7,9H2,1-3H3.
What are the key properties of 3-[3-(1,1-difluoro-2-methylpropyl)phenyl]-N-methylpropan-1-amine?
3-[3-(1,1-difluoro-2-methylpropyl)phenyl]-N-methylpropan-1-amine has a molecular weight of 241.32 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,1-difluoro-2-methylpropyl)phenyl]-N-methylpropan-1-amine is sourced from PubChem (CID 116992650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).