N-[(4-chloro-2-fluorophenyl)methyl]hex-1-yn-3-amine

C13H15ClFN — CID 106227209

IUPACN-[(4-chloro-2-fluorophenyl)methyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NCc1ccc(Cl)cc1F
InChIInChI=1S/C13H15ClFN/c1-3-5-12(4-2)16-9-10-6-7-11(14)8-13(10)15/h2,6-8,12,16H,3,5,9H2,1H3
InChIKeyJNOQHFPWFHENHN-UHFFFAOYSA-N
MW239.72 g/mol
LogP3.37
Rot. Bonds5

About N-[(4-chloro-2-fluorophenyl)methyl]hex-1-yn-3-amine

N-[(4-chloro-2-fluorophenyl)methyl]hex-1-yn-3-amine (PubChem CID 106227209) has the molecular formula C13H15ClFN and a molecular weight of 239.72 g/mol. Its IUPAC name is N-[(4-chloro-2-fluorophenyl)methyl]hex-1-yn-3-amine.

Molecular Properties

Compound NameN-[(4-chloro-2-fluorophenyl)methyl]hex-1-yn-3-amine
PubChem CID106227209
Molecular FormulaC13H15ClFN
Molecular Weight239.72 g/mol
Exact Mass239.09
IUPAC NameN-[(4-chloro-2-fluorophenyl)methyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NCc1ccc(Cl)cc1F
InChIInChI=1S/C13H15ClFN/c1-3-5-12(4-2)16-9-10-6-7-11(14)8-13(10)15/h2,6-8,12,16H,3,5,9H2,1H3
InChIKeyJNOQHFPWFHENHN-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-[(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-[(4-chloro-2-fluorophenyl)methyl]hexan-3-amine
CID 114842256
N-[(3-chloro-4-fluorophenyl)methyl]hex-1-yn-3-amine
CID 107234241
3-fluoro-4-[(hex-1-yn-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 106230912
4-chloro-2-fluoro-N-hex-1-yn-3-ylbenzamide
CID 103528497
N-[(4-chloro-2-fluorophenyl)methyl]-5-methylhexan-2-amine
CID 114841421
3-chloro-2-[(hex-1-yn-3-ylamino)methyl]phenol
CID 106227360
N-[(4-chlorothiophen-2-yl)methyl]hex-1-yn-3-amine
CID 106227166
N-[(5-fluoro-2-nitrophenyl)methyl]hex-1-yn-3-amine
CID 106229685
(2R)-2-N-[(4-chloro-2-fluorophenyl)methyl]propane-1,2-diamine
CID 104868033

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]hex-1-yn-3-amine?
The IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]hex-1-yn-3-amine (CID 106227209) is N-[(4-chloro-2-fluorophenyl)methyl]hex-1-yn-3-amine.
What is the SMILES notation for N-[(4-chloro-2-fluorophenyl)methyl]hex-1-yn-3-amine?
The canonical SMILES for N-[(4-chloro-2-fluorophenyl)methyl]hex-1-yn-3-amine is C#CC(CCC)NCc1ccc(Cl)cc1F.
What is the InChIKey of N-[(4-chloro-2-fluorophenyl)methyl]hex-1-yn-3-amine?
The InChIKey is JNOQHFPWFHENHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN/c1-3-5-12(4-2)16-9-10-6-7-11(14)8-13(10)15/h2,6-8,12,16H,3,5,9H2,1H3.
What are the key properties of N-[(4-chloro-2-fluorophenyl)methyl]hex-1-yn-3-amine?
N-[(4-chloro-2-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-[(4-chloro-2-fluorophenyl)methyl]hex-1-yn-3-amine is sourced from PubChem (CID 106227209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).