N-[(3-fluorophenyl)methyl]but-3-yn-1-amine

C11H12FN — CID 63656043

IUPACN-[(3-fluorophenyl)methyl]but-3-yn-1-amine
SMILESC#CCCNCc1cccc(F)c1
InChIInChI=1S/C11H12FN/c1-2-3-7-13-9-10-5-4-6-11(12)8-10/h1,4-6,8,13H,3,7,9H2
InChIKeyMJNZVWALRVXQDZ-UHFFFAOYSA-N
MW177.22 g/mol
LogP1.94
Rot. Bonds4

About N-[(3-fluorophenyl)methyl]but-3-yn-1-amine

N-[(3-fluorophenyl)methyl]but-3-yn-1-amine (PubChem CID 63656043) has the molecular formula C11H12FN and a molecular weight of 177.22 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]but-3-yn-1-amine.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]but-3-yn-1-amine
PubChem CID63656043
Molecular FormulaC11H12FN
Molecular Weight177.22 g/mol
Exact Mass177.10
IUPAC NameN-[(3-fluorophenyl)methyl]but-3-yn-1-amine
SMILESC#CCCNCc1cccc(F)c1
InChIInChI=1S/C11H12FN/c1-2-3-7-13-9-10-5-4-6-11(12)8-10/h1,4-6,8,13H,3,7,9H2
InChIKeyMJNZVWALRVXQDZ-UHFFFAOYSA-N
XLogP1.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-fluorophenyl)methylamino]ethanol
CID 10866749
3-[(but-3-ynylamino)methyl]benzoic acid
CID 103251109
3-[(3-fluorophenyl)methylamino]propan-1-ol
CID 28714303
N-[(3-ethoxyphenyl)methyl]but-3-yn-1-amine
CID 63654869
3-[(but-3-ynylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77028067
2,2-difluoro-N-[(3-fluorophenyl)methyl]ethanamine
CID 60921890
(2R)-4-[(3-fluorophenyl)methylamino]butan-2-ol
CID 96500370
N-[(3-fluorophenyl)methyl]-2-propan-2-ylsulfonylethanamine
CID 106723148
N-[(3-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657741
2-[(3-fluorophenyl)methylamino]acetaldehyde
CID 115222993
N-[(3-fluorophenyl)methyl]-2-propan-2-yloxyethanamine
CID 60977027
1-N-[(3-fluorophenyl)methyl]pentane-1,4-diamine
CID 115203879

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]but-3-yn-1-amine?
The IUPAC name of N-[(3-fluorophenyl)methyl]but-3-yn-1-amine (CID 63656043) is N-[(3-fluorophenyl)methyl]but-3-yn-1-amine.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]but-3-yn-1-amine?
The canonical SMILES for N-[(3-fluorophenyl)methyl]but-3-yn-1-amine is C#CCCNCc1cccc(F)c1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]but-3-yn-1-amine?
The InChIKey is MJNZVWALRVXQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN/c1-2-3-7-13-9-10-5-4-6-11(12)8-10/h1,4-6,8,13H,3,7,9H2.
What are the key properties of N-[(3-fluorophenyl)methyl]but-3-yn-1-amine?
N-[(3-fluorophenyl)methyl]but-3-yn-1-amine has a molecular weight of 177.22 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]but-3-yn-1-amine is sourced from PubChem (CID 63656043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).