4-(2-fluoro-3-methoxyphenyl)-2-methylbut-3-yn-2-amine

C12H14FNO — CID 82811565

IUPAC4-(2-fluoro-3-methoxyphenyl)-2-methylbut-3-yn-2-amine
SMILESCOc1cccc(C#CC(C)(C)N)c1F
InChIInChI=1S/C12H14FNO/c1-12(2,14)8-7-9-5-4-6-10(15-3)11(9)13/h4-6H,14H2,1-3H3
InChIKeyYPDDRJQVUAKKGV-UHFFFAOYSA-N
MW207.25 g/mol
LogP1.92
Rot. Bonds1

About 4-(2-fluoro-3-methoxyphenyl)-2-methylbut-3-yn-2-amine

4-(2-fluoro-3-methoxyphenyl)-2-methylbut-3-yn-2-amine (PubChem CID 82811565) has the molecular formula C12H14FNO and a molecular weight of 207.25 g/mol. Its IUPAC name is 4-(2-fluoro-3-methoxyphenyl)-2-methylbut-3-yn-2-amine.

Molecular Properties

Compound Name4-(2-fluoro-3-methoxyphenyl)-2-methylbut-3-yn-2-amine
PubChem CID82811565
Molecular FormulaC12H14FNO
Molecular Weight207.25 g/mol
Exact Mass207.11
IUPAC Name4-(2-fluoro-3-methoxyphenyl)-2-methylbut-3-yn-2-amine
SMILESCOc1cccc(C#CC(C)(C)N)c1F
InChIInChI=1S/C12H14FNO/c1-12(2,14)8-7-9-5-4-6-10(15-3)11(9)13/h4-6H,14H2,1-3H3
InChIKeyYPDDRJQVUAKKGV-UHFFFAOYSA-N
XLogP1.92
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 51.92
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

4-(2-methoxyphenyl)-2-methylbut-3-yn-2-amine
CID 63998901
1-(3-chloroprop-1-ynyl)-2-fluoro-3-methoxybenzene
CID 82811273
4-(5-chloro-2-methoxyphenyl)-2-methylbut-3-yn-2-amine
CID 63996865
3-(3,3-dimethylbut-1-ynyl)-2-fluorobenzonitrile
CID 170352587
4-(4-fluoro-2-methylphenyl)-2-methylbut-3-yn-2-amine
CID 63997278
1-(3-chloro-3-methylbut-1-ynyl)-2-methoxybenzene
CID 130055802
1-(2-bromophenyl)-1-(2-fluoro-3-methoxyphenyl)ethanamine
CID 82807426
2-(2-fluoro-3-methoxyphenyl)-4-methoxybutan-2-amine
CID 82808256
2-(2-fluoro-3,6-dimethoxyphenyl)propan-2-amine
CID 84782823
2-fluoro-1-methoxy-3-(trifluoromethyl)benzene
CID 2774768
[3-(3,3-dimethylbut-1-ynyl)-2-fluorophenyl]phosphane
CID 156800692
2-fluoro-3-methoxybenzenesulfonamide
CID 82811316

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-3-methoxyphenyl)-2-methylbut-3-yn-2-amine?
The IUPAC name of 4-(2-fluoro-3-methoxyphenyl)-2-methylbut-3-yn-2-amine (CID 82811565) is 4-(2-fluoro-3-methoxyphenyl)-2-methylbut-3-yn-2-amine.
What is the SMILES notation for 4-(2-fluoro-3-methoxyphenyl)-2-methylbut-3-yn-2-amine?
The canonical SMILES for 4-(2-fluoro-3-methoxyphenyl)-2-methylbut-3-yn-2-amine is COc1cccc(C#CC(C)(C)N)c1F.
What is the InChIKey of 4-(2-fluoro-3-methoxyphenyl)-2-methylbut-3-yn-2-amine?
The InChIKey is YPDDRJQVUAKKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO/c1-12(2,14)8-7-9-5-4-6-10(15-3)11(9)13/h4-6H,14H2,1-3H3.
What are the key properties of 4-(2-fluoro-3-methoxyphenyl)-2-methylbut-3-yn-2-amine?
4-(2-fluoro-3-methoxyphenyl)-2-methylbut-3-yn-2-amine has a molecular weight of 207.25 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-3-methoxyphenyl)-2-methylbut-3-yn-2-amine is sourced from PubChem (CID 82811565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).