N-[(2,5-difluorophenyl)methyl]hex-1-yn-3-amine

C13H15F2N — CID 106227080

IUPACN-[(2,5-difluorophenyl)methyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NCc1cc(F)ccc1F
InChIInChI=1S/C13H15F2N/c1-3-5-12(4-2)16-9-10-8-11(14)6-7-13(10)15/h2,6-8,12,16H,3,5,9H2,1H3
InChIKeyYQQDJOCOBZWCGO-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.86
Rot. Bonds5

About N-[(2,5-difluorophenyl)methyl]hex-1-yn-3-amine

N-[(2,5-difluorophenyl)methyl]hex-1-yn-3-amine (PubChem CID 106227080) has the molecular formula C13H15F2N and a molecular weight of 223.27 g/mol. Its IUPAC name is N-[(2,5-difluorophenyl)methyl]hex-1-yn-3-amine.

Molecular Properties

Compound NameN-[(2,5-difluorophenyl)methyl]hex-1-yn-3-amine
PubChem CID106227080
Molecular FormulaC13H15F2N
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC NameN-[(2,5-difluorophenyl)methyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NCc1cc(F)ccc1F
InChIInChI=1S/C13H15F2N/c1-3-5-12(4-2)16-9-10-8-11(14)6-7-13(10)15/h2,6-8,12,16H,3,5,9H2,1H3
InChIKeyYQQDJOCOBZWCGO-UHFFFAOYSA-N
XLogP2.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.86
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-chloro-4-fluorophenyl)methyl]hex-1-yn-3-amine
CID 107234203
N-[(5-fluoro-2-nitrophenyl)methyl]hex-1-yn-3-amine
CID 106229685
N-[(4-chloro-2-fluorophenyl)methyl]hex-1-yn-3-amine
CID 106227209
N-[(2,5-difluorophenyl)methyl]hexan-3-amine
CID 62119463
N-[(2,4-dichlorophenyl)methyl]hex-1-yn-3-amine
CID 106226010
N-[(3-chloro-4-fluorophenyl)methyl]hex-1-yn-3-amine
CID 107234241
4-fluoro-2-[(pent-1-yn-3-ylamino)methyl]phenol
CID 106225386
N-[(2,5-difluorophenyl)methyl]hexan-2-amine
CID 62196749
1-(4-chlorophenyl)-N-[(2,5-difluorophenyl)methyl]butan-1-amine
CID 63795497
N-[(4-fluoro-2-methylphenyl)methyl]pent-1-yn-3-amine
CID 106224910
(2R)-N-[(2,5-difluorophenyl)methyl]butan-2-amine
CID 93284909
3-fluoro-4-[(hex-1-yn-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 106230912

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-difluorophenyl)methyl]hex-1-yn-3-amine?
The IUPAC name of N-[(2,5-difluorophenyl)methyl]hex-1-yn-3-amine (CID 106227080) is N-[(2,5-difluorophenyl)methyl]hex-1-yn-3-amine.
What is the SMILES notation for N-[(2,5-difluorophenyl)methyl]hex-1-yn-3-amine?
The canonical SMILES for N-[(2,5-difluorophenyl)methyl]hex-1-yn-3-amine is C#CC(CCC)NCc1cc(F)ccc1F.
What is the InChIKey of N-[(2,5-difluorophenyl)methyl]hex-1-yn-3-amine?
The InChIKey is YQQDJOCOBZWCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N/c1-3-5-12(4-2)16-9-10-8-11(14)6-7-13(10)15/h2,6-8,12,16H,3,5,9H2,1H3.
What are the key properties of N-[(2,5-difluorophenyl)methyl]hex-1-yn-3-amine?
N-[(2,5-difluorophenyl)methyl]hex-1-yn-3-amine has a molecular weight of 223.27 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-difluorophenyl)methyl]hex-1-yn-3-amine is sourced from PubChem (CID 106227080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).