1-(3,5-difluorophenyl)-N-ethylhept-5-yn-2-amine

C15H19F2N — CID 113455261

IUPAC1-(3,5-difluorophenyl)-N-ethylhept-5-yn-2-amine
SMILESCC#CCCC(Cc1cc(F)cc(F)c1)NCC
InChIInChI=1S/C15H19F2N/c1-3-5-6-7-15(18-4-2)10-12-8-13(16)11-14(17)9-12/h8-9,11,15,18H,4,6-7,10H2,1-2H3
InChIKeyQXHUJYCNRKAZKE-UHFFFAOYSA-N
MW251.32 g/mol
LogP3.29
Rot. Bonds6

About 1-(3,5-difluorophenyl)-N-ethylhept-5-yn-2-amine

1-(3,5-difluorophenyl)-N-ethylhept-5-yn-2-amine (PubChem CID 113455261) has the molecular formula C15H19F2N and a molecular weight of 251.32 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-N-ethylhept-5-yn-2-amine.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-N-ethylhept-5-yn-2-amine
PubChem CID113455261
Molecular FormulaC15H19F2N
Molecular Weight251.32 g/mol
Exact Mass251.15
IUPAC Name1-(3,5-difluorophenyl)-N-ethylhept-5-yn-2-amine
SMILESCC#CCCC(Cc1cc(F)cc(F)c1)NCC
InChIInChI=1S/C15H19F2N/c1-3-5-6-7-15(18-4-2)10-12-8-13(16)11-14(17)9-12/h8-9,11,15,18H,4,6-7,10H2,1-2H3
InChIKeyQXHUJYCNRKAZKE-UHFFFAOYSA-N
XLogP3.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.32
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(3,5-difluorophenyl)-1-N,1-N,3-N-triethylbutane-1,3-diamine
CID 105406565
1-(3,5-difluorophenyl)-N-ethyl-4-propoxybutan-2-amine
CID 105412474
1-(3,5-difluorophenyl)-N,4-diethylhexan-2-amine
CID 82923051
4-(2,2-difluoroethoxy)-1-(3,5-difluorophenyl)-N-ethylbutan-2-amine
CID 103149509
1-(3,5-difluorophenyl)-N-ethyl-3-methylsulfonylpropan-2-amine
CID 105412463
4-cyclohexyl-1-(3,5-difluorophenyl)-N-ethylbutan-2-amine
CID 105412616
1-(2,6-dichlorophenyl)-N-ethylhept-5-yn-2-amine
CID 113455278
1-(3,5-difluorophenyl)-N-ethyl-3-propylsulfanylpropan-2-amine
CID 105406250
1-(2,4-difluorophenyl)-N-propylhept-5-yn-2-amine
CID 104805793
1-phenyl-N-propylhept-5-yn-2-amine
CID 104804600
N-ethyl-1-pyridin-4-yloct-6-yn-3-amine
CID 105181542
1-(4-methylphenyl)-N-propylhept-5-yn-2-amine
CID 104805231

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-N-ethylhept-5-yn-2-amine?
The IUPAC name of 1-(3,5-difluorophenyl)-N-ethylhept-5-yn-2-amine (CID 113455261) is 1-(3,5-difluorophenyl)-N-ethylhept-5-yn-2-amine.
What is the SMILES notation for 1-(3,5-difluorophenyl)-N-ethylhept-5-yn-2-amine?
The canonical SMILES for 1-(3,5-difluorophenyl)-N-ethylhept-5-yn-2-amine is CC#CCCC(Cc1cc(F)cc(F)c1)NCC.
What is the InChIKey of 1-(3,5-difluorophenyl)-N-ethylhept-5-yn-2-amine?
The InChIKey is QXHUJYCNRKAZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N/c1-3-5-6-7-15(18-4-2)10-12-8-13(16)11-14(17)9-12/h8-9,11,15,18H,4,6-7,10H2,1-2H3.
What are the key properties of 1-(3,5-difluorophenyl)-N-ethylhept-5-yn-2-amine?
1-(3,5-difluorophenyl)-N-ethylhept-5-yn-2-amine has a molecular weight of 251.32 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-N-ethylhept-5-yn-2-amine is sourced from PubChem (CID 113455261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).