1-(2,5-difluorophenyl)hex-4-yn-1-amine

C12H13F2N — CID 104805650

IUPAC1-(2,5-difluorophenyl)hex-4-yn-1-amine
SMILESCC#CCCC(N)c1cc(F)ccc1F
InChIInChI=1S/C12H13F2N/c1-2-3-4-5-12(15)10-8-9(13)6-7-11(10)14/h6-8,12H,4-5,15H2,1H3
InChIKeyDPZQONSVHVMZCV-UHFFFAOYSA-N
MW209.24 g/mol
LogP2.77
Rot. Bonds3

About 1-(2,5-difluorophenyl)hex-4-yn-1-amine

1-(2,5-difluorophenyl)hex-4-yn-1-amine (PubChem CID 104805650) has the molecular formula C12H13F2N and a molecular weight of 209.24 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)hex-4-yn-1-amine.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)hex-4-yn-1-amine
PubChem CID104805650
Molecular FormulaC12H13F2N
Molecular Weight209.24 g/mol
Exact Mass209.10
IUPAC Name1-(2,5-difluorophenyl)hex-4-yn-1-amine
SMILESCC#CCCC(N)c1cc(F)ccc1F
InChIInChI=1S/C12H13F2N/c1-2-3-4-5-12(15)10-8-9(13)6-7-11(10)14/h6-8,12H,4-5,15H2,1H3
InChIKeyDPZQONSVHVMZCV-UHFFFAOYSA-N
XLogP2.77
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 52.77
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-(2,5-difluorophenyl)pent-4-yn-1-amine
CID 63672748
1-(4-chloro-2,5-difluorophenyl)hex-4-yn-1-amine
CID 105037120
1-(2-fluoro-4-methylphenyl)hex-4-yn-1-amine
CID 105037331
(1R)-1-(2,5-difluorophenyl)butane-1,4-diamine
CID 171204237
(1R)-1-(2,5-difluorophenyl)pentane-1,5-diamine
CID 171204239
1-(3-fluoro-4-methylphenyl)hex-4-yn-1-amine
CID 104804543
(1S)-1-(2,5-difluorophenyl)pentane-1,5-diamine;hydrochloride
CID 171223814
4-amino-4-(2,5-difluorophenyl)butan-1-ol
CID 116861415
1-(3,5-difluorophenyl)hex-4-yn-1-amine
CID 104805083
1-(2,5-difluorophenyl)-4-methylpentane-1,4-diamine
CID 116934749
N-[1-(2,5-difluorophenyl)ethyl]pent-3-yn-1-amine
CID 104758066
1-(2,4-difluorophenyl)hex-4-ynylhydrazine
CID 105216646

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)hex-4-yn-1-amine?
The IUPAC name of 1-(2,5-difluorophenyl)hex-4-yn-1-amine (CID 104805650) is 1-(2,5-difluorophenyl)hex-4-yn-1-amine.
What is the SMILES notation for 1-(2,5-difluorophenyl)hex-4-yn-1-amine?
The canonical SMILES for 1-(2,5-difluorophenyl)hex-4-yn-1-amine is CC#CCCC(N)c1cc(F)ccc1F.
What is the InChIKey of 1-(2,5-difluorophenyl)hex-4-yn-1-amine?
The InChIKey is DPZQONSVHVMZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N/c1-2-3-4-5-12(15)10-8-9(13)6-7-11(10)14/h6-8,12H,4-5,15H2,1H3.
What are the key properties of 1-(2,5-difluorophenyl)hex-4-yn-1-amine?
1-(2,5-difluorophenyl)hex-4-yn-1-amine has a molecular weight of 209.24 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)hex-4-yn-1-amine is sourced from PubChem (CID 104805650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).