2-fluoro-3-hept-3-ynoxy-N-methylaniline

C14H18FNO — CID 68734224

IUPAC2-fluoro-3-hept-3-ynoxy-N-methylaniline
SMILESCCCC#CCCOc1cccc(NC)c1F
InChIInChI=1S/C14H18FNO/c1-3-4-5-6-7-11-17-13-10-8-9-12(16-2)14(13)15/h8-10,16H,3-4,7,11H2,1-2H3
InChIKeyDZBIVOCMFGCNPI-UHFFFAOYSA-N
MW235.30 g/mol
LogP3.44
Rot. Bonds5

About 2-fluoro-3-hept-3-ynoxy-N-methylaniline

2-fluoro-3-hept-3-ynoxy-N-methylaniline (PubChem CID 68734224) has the molecular formula C14H18FNO and a molecular weight of 235.30 g/mol. Its IUPAC name is 2-fluoro-3-hept-3-ynoxy-N-methylaniline.

Molecular Properties

Compound Name2-fluoro-3-hept-3-ynoxy-N-methylaniline
PubChem CID68734224
Molecular FormulaC14H18FNO
Molecular Weight235.30 g/mol
Exact Mass235.14
IUPAC Name2-fluoro-3-hept-3-ynoxy-N-methylaniline
SMILESCCCC#CCCOc1cccc(NC)c1F
InChIInChI=1S/C14H18FNO/c1-3-4-5-6-7-11-17-13-10-8-9-12(16-2)14(13)15/h8-10,16H,3-4,7,11H2,1-2H3
InChIKeyDZBIVOCMFGCNPI-UHFFFAOYSA-N
XLogP3.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-hept-3-ynoxy-N-methylaniline?
The IUPAC name of 2-fluoro-3-hept-3-ynoxy-N-methylaniline (CID 68734224) is 2-fluoro-3-hept-3-ynoxy-N-methylaniline.
What is the SMILES notation for 2-fluoro-3-hept-3-ynoxy-N-methylaniline?
The canonical SMILES for 2-fluoro-3-hept-3-ynoxy-N-methylaniline is CCCC#CCCOc1cccc(NC)c1F.
What is the InChIKey of 2-fluoro-3-hept-3-ynoxy-N-methylaniline?
The InChIKey is DZBIVOCMFGCNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO/c1-3-4-5-6-7-11-17-13-10-8-9-12(16-2)14(13)15/h8-10,16H,3-4,7,11H2,1-2H3.
What are the key properties of 2-fluoro-3-hept-3-ynoxy-N-methylaniline?
2-fluoro-3-hept-3-ynoxy-N-methylaniline has a molecular weight of 235.30 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-hept-3-ynoxy-N-methylaniline is sourced from PubChem (CID 68734224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).