N-[3-(2,6-difluorophenyl)prop-2-enyl]-2-methylpropan-1-amine

C13H17F2N — CID 79347750

IUPACN-[3-(2,6-difluorophenyl)prop-2-enyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC=Cc1c(F)cccc1F
InChIInChI=1S/C13H17F2N/c1-10(2)9-16-8-4-5-11-12(14)6-3-7-13(11)15/h3-7,10,16H,8-9H2,1-2H3
InChIKeyXRQKGIAJMVAFSX-UHFFFAOYSA-N
MW225.28 g/mol
LogP3.22
Rot. Bonds5

About N-[3-(2,6-difluorophenyl)prop-2-enyl]-2-methylpropan-1-amine

N-[3-(2,6-difluorophenyl)prop-2-enyl]-2-methylpropan-1-amine (PubChem CID 79347750) has the molecular formula C13H17F2N and a molecular weight of 225.28 g/mol. Its IUPAC name is N-[3-(2,6-difluorophenyl)prop-2-enyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[3-(2,6-difluorophenyl)prop-2-enyl]-2-methylpropan-1-amine
PubChem CID79347750
Molecular FormulaC13H17F2N
Molecular Weight225.28 g/mol
Exact Mass225.13
IUPAC NameN-[3-(2,6-difluorophenyl)prop-2-enyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC=Cc1c(F)cccc1F
InChIInChI=1S/C13H17F2N/c1-10(2)9-16-8-4-5-11-12(14)6-3-7-13(11)15/h3-7,10,16H,8-9H2,1-2H3
InChIKeyXRQKGIAJMVAFSX-UHFFFAOYSA-N
XLogP3.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.28
LogP ≤ 53.22
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

N-[3-(2,6-dichlorophenyl)prop-2-enyl]-2-methylpropan-1-amine
CID 79347868
N-[(E)-3-[3-(difluoromethyl)phenyl]prop-2-enyl]-2-methylpropan-1-amine
CID 113329486
N-[(E)-3-[4-(difluoromethyl)phenyl]prop-2-enyl]-2-methylpropan-1-amine
CID 115525800
2-[(Z)-but-1-enyl]-1,3-difluorobenzene;ethane
CID 145147659
N-[3-(4-bromophenyl)prop-2-enyl]-2-methylpropan-1-amine
CID 79347756
(E)-4-(2,6-difluorophenyl)-N-ethylbut-3-en-2-amine
CID 103092570
(E)-4-(2,6-difluorophenyl)but-3-en-2-amine
CID 103091649
2-[(E)-3-(2-methylpropylamino)prop-1-enyl]benzonitrile
CID 107937113
N-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-methylpropan-1-amine
CID 50999745
N-[3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enyl]-2-methylpropan-1-amine
CID 79347427
N-[3-[2-(methoxymethyl)phenyl]prop-2-enyl]-2-methylpropan-1-amine
CID 79347420
1-(2,6-difluorophenyl)-2-[[(E)-3-phenylprop-2-enyl]amino]ethanol
CID 111449301

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,6-difluorophenyl)prop-2-enyl]-2-methylpropan-1-amine?
The IUPAC name of N-[3-(2,6-difluorophenyl)prop-2-enyl]-2-methylpropan-1-amine (CID 79347750) is N-[3-(2,6-difluorophenyl)prop-2-enyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[3-(2,6-difluorophenyl)prop-2-enyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[3-(2,6-difluorophenyl)prop-2-enyl]-2-methylpropan-1-amine is CC(C)CNCC=Cc1c(F)cccc1F.
What is the InChIKey of N-[3-(2,6-difluorophenyl)prop-2-enyl]-2-methylpropan-1-amine?
The InChIKey is XRQKGIAJMVAFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N/c1-10(2)9-16-8-4-5-11-12(14)6-3-7-13(11)15/h3-7,10,16H,8-9H2,1-2H3.
What are the key properties of N-[3-(2,6-difluorophenyl)prop-2-enyl]-2-methylpropan-1-amine?
N-[3-(2,6-difluorophenyl)prop-2-enyl]-2-methylpropan-1-amine has a molecular weight of 225.28 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,6-difluorophenyl)prop-2-enyl]-2-methylpropan-1-amine is sourced from PubChem (CID 79347750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).