1-(2-fluoro-6-methoxyphenyl)hex-4-yn-1-amine

C13H16FNO — CID 104806950

IUPAC1-(2-fluoro-6-methoxyphenyl)hex-4-yn-1-amine
SMILESCC#CCCC(N)c1c(F)cccc1OC
InChIInChI=1S/C13H16FNO/c1-3-4-5-8-11(15)13-10(14)7-6-9-12(13)16-2/h6-7,9,11H,5,8,15H2,1-2H3
InChIKeyIPFBZZZZXSZYAX-UHFFFAOYSA-N
MW221.27 g/mol
LogP2.64
Rot. Bonds4

About 1-(2-fluoro-6-methoxyphenyl)hex-4-yn-1-amine

1-(2-fluoro-6-methoxyphenyl)hex-4-yn-1-amine (PubChem CID 104806950) has the molecular formula C13H16FNO and a molecular weight of 221.27 g/mol. Its IUPAC name is 1-(2-fluoro-6-methoxyphenyl)hex-4-yn-1-amine.

Molecular Properties

Compound Name1-(2-fluoro-6-methoxyphenyl)hex-4-yn-1-amine
PubChem CID104806950
Molecular FormulaC13H16FNO
Molecular Weight221.27 g/mol
Exact Mass221.12
IUPAC Name1-(2-fluoro-6-methoxyphenyl)hex-4-yn-1-amine
SMILESCC#CCCC(N)c1c(F)cccc1OC
InChIInChI=1S/C13H16FNO/c1-3-4-5-8-11(15)13-10(14)7-6-9-12(13)16-2/h6-7,9,11H,5,8,15H2,1-2H3
InChIKeyIPFBZZZZXSZYAX-UHFFFAOYSA-N
XLogP2.64
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.27
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(2-fluoro-6-methoxyphenyl)propane-1,3-diamine
CID 171230221
(1S)-2-fluoro-1-(2-fluoro-6-methoxyphenyl)ethanamine;hydrochloride
CID 171210621
(1S)-1-(2-fluoro-6-methoxyphenyl)pentan-1-amine
CID 171230231
1-(2-fluoro-6-methoxyphenyl)-N-propylhex-4-yn-1-amine
CID 104806958
1-(2-fluoro-6-methoxyphenyl)-4-methylpent-4-en-1-amine
CID 114475528
(1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171230236
1-(2-fluoro-6-methoxyphenyl)-2-phenylethanamine
CID 65434992
(1S)-1-(2,6-dimethoxyphenyl)-3-fluoropropan-1-amine
CID 171220717
(1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbut-3-en-1-amine
CID 171230255
methyl (3R)-3-amino-3-(2-fluoro-6-methoxyphenyl)propanoate
CID 171249964
2-(2-chloro-3-fluorophenyl)-1-(2-fluoro-6-methoxyphenyl)ethanamine
CID 115983920
(1R)-1-(2,6-dimethoxyphenyl)-4,4,4-trifluorobutan-1-amine
CID 171201179

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-6-methoxyphenyl)hex-4-yn-1-amine?
The IUPAC name of 1-(2-fluoro-6-methoxyphenyl)hex-4-yn-1-amine (CID 104806950) is 1-(2-fluoro-6-methoxyphenyl)hex-4-yn-1-amine.
What is the SMILES notation for 1-(2-fluoro-6-methoxyphenyl)hex-4-yn-1-amine?
The canonical SMILES for 1-(2-fluoro-6-methoxyphenyl)hex-4-yn-1-amine is CC#CCCC(N)c1c(F)cccc1OC.
What is the InChIKey of 1-(2-fluoro-6-methoxyphenyl)hex-4-yn-1-amine?
The InChIKey is IPFBZZZZXSZYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO/c1-3-4-5-8-11(15)13-10(14)7-6-9-12(13)16-2/h6-7,9,11H,5,8,15H2,1-2H3.
What are the key properties of 1-(2-fluoro-6-methoxyphenyl)hex-4-yn-1-amine?
1-(2-fluoro-6-methoxyphenyl)hex-4-yn-1-amine has a molecular weight of 221.27 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-6-methoxyphenyl)hex-4-yn-1-amine is sourced from PubChem (CID 104806950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).