3-[3-(1,1-difluoroethyl)phenyl]-N-methylpropan-1-amine

C12H17F2N — CID 116992431

IUPAC3-[3-(1,1-difluoroethyl)phenyl]-N-methylpropan-1-amine
SMILESCNCCCc1cccc(C(C)(F)F)c1
InChIInChI=1S/C12H17F2N/c1-12(13,14)11-7-3-5-10(9-11)6-4-8-15-2/h3,5,7,9,15H,4,6,8H2,1-2H3
InChIKeyPREFJQRLXMFCJE-UHFFFAOYSA-N
MW213.27 g/mol
LogP2.95
Rot. Bonds5

About 3-[3-(1,1-difluoroethyl)phenyl]-N-methylpropan-1-amine

3-[3-(1,1-difluoroethyl)phenyl]-N-methylpropan-1-amine (PubChem CID 116992431) has the molecular formula C12H17F2N and a molecular weight of 213.27 g/mol. Its IUPAC name is 3-[3-(1,1-difluoroethyl)phenyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[3-(1,1-difluoroethyl)phenyl]-N-methylpropan-1-amine
PubChem CID116992431
Molecular FormulaC12H17F2N
Molecular Weight213.27 g/mol
Exact Mass213.13
IUPAC Name3-[3-(1,1-difluoroethyl)phenyl]-N-methylpropan-1-amine
SMILESCNCCCc1cccc(C(C)(F)F)c1
InChIInChI=1S/C12H17F2N/c1-12(13,14)11-7-3-5-10(9-11)6-4-8-15-2/h3,5,7,9,15H,4,6,8H2,1-2H3
InChIKeyPREFJQRLXMFCJE-UHFFFAOYSA-N
XLogP2.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.27
LogP ≤ 52.95
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-difluoro-2-methylpropyl)phenyl]-N-methylpropan-1-amine
CID 116992650
N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 23512860
3-[3-(3-methoxypropyl)phenyl]-N-methylpropan-1-amine
CID 143800069
N-methyl-6-(3-phenylphenyl)hexan-1-amine
CID 142524763
N-[[3-(1,1-difluoroethyl)phenyl]methyl]propan-2-amine
CID 116992438
5-(3-tert-butylphenyl)-2-fluoropentan-2-amine
CID 70646222
N-[3-[[3-(1,1-difluoroethyl)phenyl]methylamino]propyl]formamide
CID 143752615
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
3-[3-[(1-fluorocyclobutyl)methyl]phenyl]-N-methylpropan-1-amine
CID 84727157
3-[3-(1-fluorocyclobutyl)phenyl]-N-methylpropan-1-amine
CID 84724872
N'-[2-(3-fluorophenyl)ethyl]-N-methylbutane-1,4-diamine
CID 115202153

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,1-difluoroethyl)phenyl]-N-methylpropan-1-amine?
The IUPAC name of 3-[3-(1,1-difluoroethyl)phenyl]-N-methylpropan-1-amine (CID 116992431) is 3-[3-(1,1-difluoroethyl)phenyl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[3-(1,1-difluoroethyl)phenyl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[3-(1,1-difluoroethyl)phenyl]-N-methylpropan-1-amine is CNCCCc1cccc(C(C)(F)F)c1.
What is the InChIKey of 3-[3-(1,1-difluoroethyl)phenyl]-N-methylpropan-1-amine?
The InChIKey is PREFJQRLXMFCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N/c1-12(13,14)11-7-3-5-10(9-11)6-4-8-15-2/h3,5,7,9,15H,4,6,8H2,1-2H3.
What are the key properties of 3-[3-(1,1-difluoroethyl)phenyl]-N-methylpropan-1-amine?
3-[3-(1,1-difluoroethyl)phenyl]-N-methylpropan-1-amine has a molecular weight of 213.27 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,1-difluoroethyl)phenyl]-N-methylpropan-1-amine is sourced from PubChem (CID 116992431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).