3,3-difluoro-3-phenyl-N-propylpropan-1-amine

C12H17F2N — CID 116790434

IUPAC3,3-difluoro-3-phenyl-N-propylpropan-1-amine
SMILESCCCNCCC(F)(F)c1ccccc1
InChIInChI=1S/C12H17F2N/c1-2-9-15-10-8-12(13,14)11-6-4-3-5-7-11/h3-7,15H,2,8-10H2,1H3
InChIKeyJQMSLPZLMPREGQ-UHFFFAOYSA-N
MW213.27 g/mol
LogP3.17
Rot. Bonds6

About 3,3-difluoro-3-phenyl-N-propylpropan-1-amine

3,3-difluoro-3-phenyl-N-propylpropan-1-amine (PubChem CID 116790434) has the molecular formula C12H17F2N and a molecular weight of 213.27 g/mol. Its IUPAC name is 3,3-difluoro-3-phenyl-N-propylpropan-1-amine.

Molecular Properties

Compound Name3,3-difluoro-3-phenyl-N-propylpropan-1-amine
PubChem CID116790434
Molecular FormulaC12H17F2N
Molecular Weight213.27 g/mol
Exact Mass213.13
IUPAC Name3,3-difluoro-3-phenyl-N-propylpropan-1-amine
SMILESCCCNCCC(F)(F)c1ccccc1
InChIInChI=1S/C12H17F2N/c1-2-9-15-10-8-12(13,14)11-6-4-3-5-7-11/h3-7,15H,2,8-10H2,1H3
InChIKeyJQMSLPZLMPREGQ-UHFFFAOYSA-N
XLogP3.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.27
LogP ≤ 53.17
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

1,1-difluoroheptylbenzene
CID 12070547
2-ethyl-2-phenyl-N-propylbutan-1-amine
CID 62596576
2-(4-phenylphenyl)-4-(propylamino)butan-2-ol
CID 57002234
N-(3,3,3-triphenylpropyl)hexan-1-amine
CID 69396005
6,6-difluoro-6-phenylhexan-3-one
CID 116789877
6,6-difluoro-6-phenylhexan-3-ol
CID 116790314
2-ethyl-4-methoxy-2-phenyl-N-propylbutan-1-amine
CID 62725061
3-(3,5-difluorophenyl)-3-methyl-N-propylbutan-1-amine
CID 81023408
2-phenyl-N-propyl-2-(2,2,2-trifluoroethoxymethyl)butan-1-amine
CID 106706027
2-(3-methylphenyl)-N,2-dipropylpentan-1-amine
CID 63510909
N-(2,2-difluoro-2-phenylethyl)-2-ethylbutan-1-amine
CID 116789342
3-(2,6-difluorophenyl)-3-methyl-N-propylbutan-1-amine
CID 81023147

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-3-phenyl-N-propylpropan-1-amine?
The IUPAC name of 3,3-difluoro-3-phenyl-N-propylpropan-1-amine (CID 116790434) is 3,3-difluoro-3-phenyl-N-propylpropan-1-amine.
What is the SMILES notation for 3,3-difluoro-3-phenyl-N-propylpropan-1-amine?
The canonical SMILES for 3,3-difluoro-3-phenyl-N-propylpropan-1-amine is CCCNCCC(F)(F)c1ccccc1.
What is the InChIKey of 3,3-difluoro-3-phenyl-N-propylpropan-1-amine?
The InChIKey is JQMSLPZLMPREGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N/c1-2-9-15-10-8-12(13,14)11-6-4-3-5-7-11/h3-7,15H,2,8-10H2,1H3.
What are the key properties of 3,3-difluoro-3-phenyl-N-propylpropan-1-amine?
3,3-difluoro-3-phenyl-N-propylpropan-1-amine has a molecular weight of 213.27 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-3-phenyl-N-propylpropan-1-amine is sourced from PubChem (CID 116790434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).