1-(2,6-difluoro-4-methoxyphenyl)pent-1-yn-3-amine

C12H13F2NO — CID 106226309

IUPAC1-(2,6-difluoro-4-methoxyphenyl)pent-1-yn-3-amine
SMILESCCC(N)C#Cc1c(F)cc(OC)cc1F
InChIInChI=1S/C12H13F2NO/c1-3-8(15)4-5-10-11(13)6-9(16-2)7-12(10)14/h6-8H,3,15H2,1-2H3
InChIKeyAUOVNLGZGAWVRN-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.06
Rot. Bonds2

About 1-(2,6-difluoro-4-methoxyphenyl)pent-1-yn-3-amine

1-(2,6-difluoro-4-methoxyphenyl)pent-1-yn-3-amine (PubChem CID 106226309) has the molecular formula C12H13F2NO and a molecular weight of 225.24 g/mol. Its IUPAC name is 1-(2,6-difluoro-4-methoxyphenyl)pent-1-yn-3-amine.

Molecular Properties

Compound Name1-(2,6-difluoro-4-methoxyphenyl)pent-1-yn-3-amine
PubChem CID106226309
Molecular FormulaC12H13F2NO
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name1-(2,6-difluoro-4-methoxyphenyl)pent-1-yn-3-amine
SMILESCCC(N)C#Cc1c(F)cc(OC)cc1F
InChIInChI=1S/C12H13F2NO/c1-3-8(15)4-5-10-11(13)6-9(16-2)7-12(10)14/h6-8H,3,15H2,1-2H3
InChIKeyAUOVNLGZGAWVRN-UHFFFAOYSA-N
XLogP2.06
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2,6-difluoro-4-methoxyphenyl)pent-1-yn-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,4-dimethoxyphenyl)pent-1-yn-3-amine
CID 106225703
1-(2,4,6-trifluorophenyl)hex-1-yn-3-amine
CID 106226274
1-(2,5-difluorophenyl)pent-1-yn-3-amine
CID 106225731
1-(2,5-dichloro-4-methoxyphenyl)pent-1-yn-3-amine
CID 106226432
1-(2,6-difluoro-4-methoxyphenyl)hexan-1-amine
CID 54880583
1-(2,6-difluoro-4-methoxyphenyl)ethanamine;hydrochloride
CID 118992878
(1S)-1-(2,6-difluoro-4-methoxyphenyl)ethanamine;hydrochloride
CID 118992875
(1R)-1-(2,6-difluoro-4-methoxyphenyl)hexan-1-amine;hydrochloride
CID 171215785
(1S)-1-(2-fluoro-4-methoxyphenyl)-2-methylbutan-1-amine
CID 171219623
2-(1-chloro-2-methylbutyl)-1,3-difluoro-5-methoxybenzene
CID 63427268
(2S)-2-amino-2-(2,6-difluoro-4-methoxyphenyl)ethanol;hydrochloride
CID 171215809
(1S)-1-(2,6-difluoro-4-methoxyphenyl)pentane-1,5-diamine
CID 171235409

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluoro-4-methoxyphenyl)pent-1-yn-3-amine?
The IUPAC name of 1-(2,6-difluoro-4-methoxyphenyl)pent-1-yn-3-amine (CID 106226309) is 1-(2,6-difluoro-4-methoxyphenyl)pent-1-yn-3-amine.
What is the SMILES notation for 1-(2,6-difluoro-4-methoxyphenyl)pent-1-yn-3-amine?
The canonical SMILES for 1-(2,6-difluoro-4-methoxyphenyl)pent-1-yn-3-amine is CCC(N)C#Cc1c(F)cc(OC)cc1F.
What is the InChIKey of 1-(2,6-difluoro-4-methoxyphenyl)pent-1-yn-3-amine?
The InChIKey is AUOVNLGZGAWVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO/c1-3-8(15)4-5-10-11(13)6-9(16-2)7-12(10)14/h6-8H,3,15H2,1-2H3.
What are the key properties of 1-(2,6-difluoro-4-methoxyphenyl)pent-1-yn-3-amine?
1-(2,6-difluoro-4-methoxyphenyl)pent-1-yn-3-amine has a molecular weight of 225.24 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluoro-4-methoxyphenyl)pent-1-yn-3-amine is sourced from PubChem (CID 106226309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).