N-[(3,4-difluorophenyl)methyl]hex-5-en-2-amine

C13H17F2N — CID 104581930

IUPACN-[(3,4-difluorophenyl)methyl]hex-5-en-2-amine
SMILESC=CCCC(C)NCc1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2N/c1-3-4-5-10(2)16-9-11-6-7-12(14)13(15)8-11/h3,6-8,10,16H,1,4-5,9H2,2H3
InChIKeyWYKIPSVPKPLFIO-UHFFFAOYSA-N
MW225.28 g/mol
LogP3.41
Rot. Bonds6

About N-[(3,4-difluorophenyl)methyl]hex-5-en-2-amine

N-[(3,4-difluorophenyl)methyl]hex-5-en-2-amine (PubChem CID 104581930) has the molecular formula C13H17F2N and a molecular weight of 225.28 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]hex-5-en-2-amine.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]hex-5-en-2-amine
PubChem CID104581930
Molecular FormulaC13H17F2N
Molecular Weight225.28 g/mol
Exact Mass225.13
IUPAC NameN-[(3,4-difluorophenyl)methyl]hex-5-en-2-amine
SMILESC=CCCC(C)NCc1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2N/c1-3-4-5-10(2)16-9-11-6-7-12(14)13(15)8-11/h3,6-8,10,16H,1,4-5,9H2,2H3
InChIKeyWYKIPSVPKPLFIO-UHFFFAOYSA-N
XLogP3.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.28
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methyl]hex-5-en-2-amine
CID 75525488
N-[(3-fluorophenyl)methyl]hex-5-en-2-amine
CID 75525500
N-[(3,4-difluorophenyl)methyl]-6-methylheptan-2-amine
CID 43081026
N-[(3,4-difluorophenyl)methyl]-4-methylsulfanylbutan-2-amine
CID 115640064
(2R)-N-benzylhex-5-en-2-amine
CID 97107585
N-[(3,4-difluorophenyl)methyl]-6,6,6-trifluorohexan-2-amine
CID 116534688
1-cyclobutyl-N-[(3,4-difluorophenyl)methyl]propan-2-amine
CID 115712467
N-[(4-chloro-3-fluorophenyl)methyl]pent-4-en-2-amine
CID 115633062
N-[(3,4-difluorophenyl)methyl]-4-(3-methylphenyl)butan-2-amine
CID 63455010
N-[(3-fluoro-4-methylphenyl)methyl]-5-methylhexan-2-amine
CID 63644837
N-[(3-chloro-4-fluorophenyl)methyl]-5-methylhexan-2-amine
CID 63478376
(3R)-3-[(3-fluoro-4-methylphenyl)methylamino]butan-1-ol
CID 103854790

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]hex-5-en-2-amine?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]hex-5-en-2-amine (CID 104581930) is N-[(3,4-difluorophenyl)methyl]hex-5-en-2-amine.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]hex-5-en-2-amine?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]hex-5-en-2-amine is C=CCCC(C)NCc1ccc(F)c(F)c1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]hex-5-en-2-amine?
The InChIKey is WYKIPSVPKPLFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N/c1-3-4-5-10(2)16-9-11-6-7-12(14)13(15)8-11/h3,6-8,10,16H,1,4-5,9H2,2H3.
What are the key properties of N-[(3,4-difluorophenyl)methyl]hex-5-en-2-amine?
N-[(3,4-difluorophenyl)methyl]hex-5-en-2-amine has a molecular weight of 225.28 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]hex-5-en-2-amine is sourced from PubChem (CID 104581930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).