1-(3,4-difluorophenyl)-N-propylhex-4-yn-1-amine

C15H19F2N — CID 104804644

IUPAC1-(3,4-difluorophenyl)-N-propylhex-4-yn-1-amine
SMILESCC#CCCC(NCCC)c1ccc(F)c(F)c1
InChIInChI=1S/C15H19F2N/c1-3-5-6-7-15(18-10-4-2)12-8-9-13(16)14(17)11-12/h8-9,11,15,18H,4,6-7,10H2,1-2H3
InChIKeyPJCVRCCCJMUDLS-UHFFFAOYSA-N
MW251.32 g/mol
LogP3.81
Rot. Bonds6

About 1-(3,4-difluorophenyl)-N-propylhex-4-yn-1-amine

1-(3,4-difluorophenyl)-N-propylhex-4-yn-1-amine (PubChem CID 104804644) has the molecular formula C15H19F2N and a molecular weight of 251.32 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-N-propylhex-4-yn-1-amine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-N-propylhex-4-yn-1-amine
PubChem CID104804644
Molecular FormulaC15H19F2N
Molecular Weight251.32 g/mol
Exact Mass251.15
IUPAC Name1-(3,4-difluorophenyl)-N-propylhex-4-yn-1-amine
SMILESCC#CCCC(NCCC)c1ccc(F)c(F)c1
InChIInChI=1S/C15H19F2N/c1-3-5-6-7-15(18-10-4-2)12-8-9-13(16)14(17)11-12/h8-9,11,15,18H,4,6-7,10H2,1-2H3
InChIKeyPJCVRCCCJMUDLS-UHFFFAOYSA-N
XLogP3.81
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 ≤ 53.81
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

1-(3,4-difluorophenyl)-N',N'-diethyl-N-propylpropane-1,3-diamine
CID 79093220
1-(4-tert-butylphenyl)-N-propylhex-4-yn-1-amine
CID 105037317
1-(4-chloro-3-fluorophenyl)-N-ethylhex-4-yn-1-amine
CID 107995179
1-(3-bromophenyl)-N-propylhex-4-yn-1-amine
CID 113455212
1-(3,4-difluorophenyl)-3-methylsulfonyl-N-propylpropan-1-amine
CID 62601882
1-(1,3-dihydro-2-benzofuran-5-yl)-N-propylhex-4-yn-1-amine
CID 105037474
1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-propylpent-3-yn-1-amine
CID 115820026
1-(2,3-dihydro-1-benzofuran-5-yl)-N-propylhex-4-yn-1-amine
CID 105037301
N-[2-tert-butylsulfanyl-1-(3,4-difluorophenyl)ethyl]propan-1-amine
CID 65132803
1-(3-fluoro-4-methylphenyl)-N-propylhexan-1-amine
CID 63413658
N-[1-(3,4-difluorophenyl)-2-(4-iodophenyl)ethyl]propan-1-amine
CID 65478104
methyl 3-(3,4-difluorophenyl)-3-(propylamino)propanoate
CID 65235912

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-N-propylhex-4-yn-1-amine?
The IUPAC name of 1-(3,4-difluorophenyl)-N-propylhex-4-yn-1-amine (CID 104804644) is 1-(3,4-difluorophenyl)-N-propylhex-4-yn-1-amine.
What is the SMILES notation for 1-(3,4-difluorophenyl)-N-propylhex-4-yn-1-amine?
The canonical SMILES for 1-(3,4-difluorophenyl)-N-propylhex-4-yn-1-amine is CC#CCCC(NCCC)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-N-propylhex-4-yn-1-amine?
The InChIKey is PJCVRCCCJMUDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N/c1-3-5-6-7-15(18-10-4-2)12-8-9-13(16)14(17)11-12/h8-9,11,15,18H,4,6-7,10H2,1-2H3.
What are the key properties of 1-(3,4-difluorophenyl)-N-propylhex-4-yn-1-amine?
1-(3,4-difluorophenyl)-N-propylhex-4-yn-1-amine has a molecular weight of 251.32 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 1-(3,4-difluorophenyl)-N-propylhex-4-yn-1-amine is sourced from PubChem (CID 104804644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).