4-(5-fluoro-2-methoxyphenyl)but-3-yn-1-amine

C11H12FNO — CID 116641453

IUPAC4-(5-fluoro-2-methoxyphenyl)but-3-yn-1-amine
SMILESCOc1ccc(F)cc1C#CCCN
InChIInChI=1S/C11H12FNO/c1-14-11-6-5-10(12)8-9(11)4-2-3-7-13/h5-6,8H,3,7,13H2,1H3
InChIKeyTWMBKPBNXVOWDA-UHFFFAOYSA-N
MW193.22 g/mol
LogP1.53
Rot. Bonds2

About 4-(5-fluoro-2-methoxyphenyl)but-3-yn-1-amine

4-(5-fluoro-2-methoxyphenyl)but-3-yn-1-amine (PubChem CID 116641453) has the molecular formula C11H12FNO and a molecular weight of 193.22 g/mol. Its IUPAC name is 4-(5-fluoro-2-methoxyphenyl)but-3-yn-1-amine.

Molecular Properties

Compound Name4-(5-fluoro-2-methoxyphenyl)but-3-yn-1-amine
PubChem CID116641453
Molecular FormulaC11H12FNO
Molecular Weight193.22 g/mol
Exact Mass193.09
IUPAC Name4-(5-fluoro-2-methoxyphenyl)but-3-yn-1-amine
SMILESCOc1ccc(F)cc1C#CCCN
InChIInChI=1S/C11H12FNO/c1-14-11-6-5-10(12)8-9(11)4-2-3-7-13/h5-6,8H,3,7,13H2,1H3
InChIKeyTWMBKPBNXVOWDA-UHFFFAOYSA-N
XLogP1.53
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 51.53
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-fluoro-1-methoxy-2-oct-1-ynylbenzene
CID 146003413
3-[5-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801672
1-(5-fluoro-2-methoxyphenyl)-3-methylpent-1-yn-3-ol
CID 146003407
(5-fluoro-2-methoxyphenyl)methanamine
CID 18348829
[2-(4-chlorobut-1-ynyl)-5-fluorophenyl]methanamine
CID 170467749
3-(5-fluoro-2-methoxyphenyl)propan-1-amine
CID 55267312
4-(4-fluorophenyl)but-3-yn-1-amine
CID 116641342
3-[2-(3-ethoxypropoxy)-5-fluorophenyl]prop-2-yn-1-amine
CID 65181168
2-(3-chloroprop-1-ynyl)-4-fluoro-1-(2-methoxyethoxy)benzene
CID 60801214
2-(4-chlorobut-1-ynyl)-4-fluoroaniline
CID 170467482
3-(5-fluoro-2-methoxyphenoxy)propan-1-amine
CID 15034471
3-(3-fluoro-4-methoxyphenyl)prop-2-yn-1-amine
CID 60799775

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-methoxyphenyl)but-3-yn-1-amine?
The IUPAC name of 4-(5-fluoro-2-methoxyphenyl)but-3-yn-1-amine (CID 116641453) is 4-(5-fluoro-2-methoxyphenyl)but-3-yn-1-amine.
What is the SMILES notation for 4-(5-fluoro-2-methoxyphenyl)but-3-yn-1-amine?
The canonical SMILES for 4-(5-fluoro-2-methoxyphenyl)but-3-yn-1-amine is COc1ccc(F)cc1C#CCCN.
What is the InChIKey of 4-(5-fluoro-2-methoxyphenyl)but-3-yn-1-amine?
The InChIKey is TWMBKPBNXVOWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO/c1-14-11-6-5-10(12)8-9(11)4-2-3-7-13/h5-6,8H,3,7,13H2,1H3.
What are the key properties of 4-(5-fluoro-2-methoxyphenyl)but-3-yn-1-amine?
4-(5-fluoro-2-methoxyphenyl)but-3-yn-1-amine has a molecular weight of 193.22 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-methoxyphenyl)but-3-yn-1-amine is sourced from PubChem (CID 116641453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).