N-[1-(3,4-difluorophenyl)ethyl]pentan-1-amine

C13H19F2N — CID 43177678

IUPACN-[1-(3,4-difluorophenyl)ethyl]pentan-1-amine
SMILESCCCCCNC(C)c1ccc(F)c(F)c1
InChIInChI=1S/C13H19F2N/c1-3-4-5-8-16-10(2)11-6-7-12(14)13(15)9-11/h6-7,9-10,16H,3-5,8H2,1-2H3
InChIKeyVWBPSZLWAFHJPS-UHFFFAOYSA-N
MW227.30 g/mol
LogP3.81
Rot. Bonds6

About N-[1-(3,4-difluorophenyl)ethyl]pentan-1-amine

N-[1-(3,4-difluorophenyl)ethyl]pentan-1-amine (PubChem CID 43177678) has the molecular formula C13H19F2N and a molecular weight of 227.30 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)ethyl]pentan-1-amine.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)ethyl]pentan-1-amine
PubChem CID43177678
Molecular FormulaC13H19F2N
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC NameN-[1-(3,4-difluorophenyl)ethyl]pentan-1-amine
SMILESCCCCCNC(C)c1ccc(F)c(F)c1
InChIInChI=1S/C13H19F2N/c1-3-4-5-8-16-10(2)11-6-7-12(14)13(15)9-11/h6-7,9-10,16H,3-5,8H2,1-2H3
InChIKeyVWBPSZLWAFHJPS-UHFFFAOYSA-N
XLogP3.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 53.81
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-[1-(4-chloro-3-fluorophenyl)ethyl]decan-1-amine
CID 83059630
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]pentan-1-amine
CID 82993667
N-[(1R)-1-(4-ethoxy-3-fluorophenyl)ethyl]pentan-1-amine
CID 29064082
N-[1-(3,4-difluorophenyl)ethyl]-6-methylsulfanylhexan-1-amine
CID 104537272
N-[1-(3,4-difluorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine
CID 113350434
N-[(1R)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethyl]pentan-1-amine
CID 29064023
N-[1-(3,4-difluorophenyl)ethyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 103716762
N-[1-(3,4-dimethylphenyl)ethyl]octan-1-amine
CID 115566559
N-[1-(3-fluorophenyl)ethyl]octan-1-amine
CID 43085696
N-[1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine
CID 60820092
N-[1-(4-chlorophenyl)ethyl]butan-1-amine
CID 43177996
1-(3,4-difluorophenyl)-N-[2-(3,5-difluorophenyl)ethyl]ethanamine
CID 62604981

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]pentan-1-amine?
The IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]pentan-1-amine (CID 43177678) is N-[1-(3,4-difluorophenyl)ethyl]pentan-1-amine.
What is the SMILES notation for N-[1-(3,4-difluorophenyl)ethyl]pentan-1-amine?
The canonical SMILES for N-[1-(3,4-difluorophenyl)ethyl]pentan-1-amine is CCCCCNC(C)c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-(3,4-difluorophenyl)ethyl]pentan-1-amine?
The InChIKey is VWBPSZLWAFHJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N/c1-3-4-5-8-16-10(2)11-6-7-12(14)13(15)9-11/h6-7,9-10,16H,3-5,8H2,1-2H3.
What are the key properties of N-[1-(3,4-difluorophenyl)ethyl]pentan-1-amine?
N-[1-(3,4-difluorophenyl)ethyl]pentan-1-amine has a molecular weight of 227.30 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-difluorophenyl)ethyl]pentan-1-amine is sourced from PubChem (CID 43177678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).