N-ethyl-3-fluoro-N-(4-methoxybut-2-ynyl)aniline

C13H16FNO — CID 75390588

IUPACN-ethyl-3-fluoro-N-(4-methoxybut-2-ynyl)aniline
SMILESCCN(CC#CCOC)c1cccc(F)c1
InChIInChI=1S/C13H16FNO/c1-3-15(9-4-5-10-16-2)13-8-6-7-12(14)11-13/h6-8,11H,3,9-10H2,1-2H3
InChIKeyMYACWPLFHFWTDW-UHFFFAOYSA-N
MW221.27 g/mol
LogP2.30
Rot. Bonds4

About N-ethyl-3-fluoro-N-(4-methoxybut-2-ynyl)aniline

N-ethyl-3-fluoro-N-(4-methoxybut-2-ynyl)aniline (PubChem CID 75390588) has the molecular formula C13H16FNO and a molecular weight of 221.27 g/mol. Its IUPAC name is N-ethyl-3-fluoro-N-(4-methoxybut-2-ynyl)aniline.

Molecular Properties

Compound NameN-ethyl-3-fluoro-N-(4-methoxybut-2-ynyl)aniline
PubChem CID75390588
Molecular FormulaC13H16FNO
Molecular Weight221.27 g/mol
Exact Mass221.12
IUPAC NameN-ethyl-3-fluoro-N-(4-methoxybut-2-ynyl)aniline
SMILESCCN(CC#CCOC)c1cccc(F)c1
InChIInChI=1S/C13H16FNO/c1-3-15(9-4-5-10-16-2)13-8-6-7-12(14)11-13/h6-8,11H,3,9-10H2,1-2H3
InChIKeyMYACWPLFHFWTDW-UHFFFAOYSA-N
XLogP2.30
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.27
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-fluoro-N-(4-methoxybut-2-ynyl)aniline?
The IUPAC name of N-ethyl-3-fluoro-N-(4-methoxybut-2-ynyl)aniline (CID 75390588) is N-ethyl-3-fluoro-N-(4-methoxybut-2-ynyl)aniline.
What is the SMILES notation for N-ethyl-3-fluoro-N-(4-methoxybut-2-ynyl)aniline?
The canonical SMILES for N-ethyl-3-fluoro-N-(4-methoxybut-2-ynyl)aniline is CCN(CC#CCOC)c1cccc(F)c1.
What is the InChIKey of N-ethyl-3-fluoro-N-(4-methoxybut-2-ynyl)aniline?
The InChIKey is MYACWPLFHFWTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO/c1-3-15(9-4-5-10-16-2)13-8-6-7-12(14)11-13/h6-8,11H,3,9-10H2,1-2H3.
What are the key properties of N-ethyl-3-fluoro-N-(4-methoxybut-2-ynyl)aniline?
N-ethyl-3-fluoro-N-(4-methoxybut-2-ynyl)aniline has a molecular weight of 221.27 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-fluoro-N-(4-methoxybut-2-ynyl)aniline is sourced from PubChem (CID 75390588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).