N-[(3-chloro-4-fluorophenyl)methyl]hex-1-yn-3-amine

C13H15ClFN — CID 107234241

IUPACN-[(3-chloro-4-fluorophenyl)methyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H15ClFN/c1-3-5-11(4-2)16-9-10-6-7-13(15)12(14)8-10/h2,6-8,11,16H,3,5,9H2,1H3
InChIKeyLSCNUGKQPILQBQ-UHFFFAOYSA-N
MW239.72 g/mol
LogP3.37
Rot. Bonds5

About N-[(3-chloro-4-fluorophenyl)methyl]hex-1-yn-3-amine

N-[(3-chloro-4-fluorophenyl)methyl]hex-1-yn-3-amine (PubChem CID 107234241) has the molecular formula C13H15ClFN and a molecular weight of 239.72 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]hex-1-yn-3-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]hex-1-yn-3-amine
PubChem CID107234241
Molecular FormulaC13H15ClFN
Molecular Weight239.72 g/mol
Exact Mass239.09
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H15ClFN/c1-3-5-11(4-2)16-9-10-6-7-13(15)12(14)8-10/h2,6-8,11,16H,3,5,9H2,1H3
InChIKeyLSCNUGKQPILQBQ-UHFFFAOYSA-N
XLogP3.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.72
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chloro-2-fluorophenyl)methyl]hex-1-yn-3-amine
CID 106227209
N-[(2,4-dichlorophenyl)methyl]hex-1-yn-3-amine
CID 106226010
N-[(2-chloro-4-fluorophenyl)methyl]hex-1-yn-3-amine
CID 107234203
N-[(2,5-difluorophenyl)methyl]hex-1-yn-3-amine
CID 106227080
N-[(3-chloro-4-fluorophenyl)methyl]-3-methylpentan-2-amine
CID 62538419
2-[(3-chloro-4-fluorophenyl)methylamino]butan-1-ol
CID 75355893
N-[[3-(difluoromethyl)phenyl]methyl]hex-1-yn-3-amine
CID 114160795
N-[[4-(methoxymethyl)phenyl]methyl]hex-1-yn-3-amine
CID 107234261
N-[(4-trimethylsilylphenyl)methyl]hex-1-yn-3-amine
CID 114161247
N-[(3-chloro-4-fluorophenyl)methyl]-5-methylhexan-2-amine
CID 63478376
3-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutan-1-ol
CID 109482052
N-[(4-chloro-3-fluorophenyl)methyl]hexan-3-amine
CID 62118933

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]hex-1-yn-3-amine?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]hex-1-yn-3-amine (CID 107234241) is N-[(3-chloro-4-fluorophenyl)methyl]hex-1-yn-3-amine.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]hex-1-yn-3-amine?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]hex-1-yn-3-amine is C#CC(CCC)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]hex-1-yn-3-amine?
The InChIKey is LSCNUGKQPILQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN/c1-3-5-11(4-2)16-9-10-6-7-13(15)12(14)8-10/h2,6-8,11,16H,3,5,9H2,1H3.
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]hex-1-yn-3-amine?
N-[(3-chloro-4-fluorophenyl)methyl]hex-1-yn-3-amine has a molecular weight of 239.72 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]hex-1-yn-3-amine is sourced from PubChem (CID 107234241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).