N-[(2,4-difluorophenyl)methyl]hex-5-yn-1-amine

C13H15F2N — CID 115694209

IUPACN-[(2,4-difluorophenyl)methyl]hex-5-yn-1-amine
SMILESC#CCCCCNCc1ccc(F)cc1F
InChIInChI=1S/C13H15F2N/c1-2-3-4-5-8-16-10-11-6-7-12(14)9-13(11)15/h1,6-7,9,16H,3-5,8,10H2
InChIKeyZGQSQDJANMDCPZ-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.86
Rot. Bonds6

About N-[(2,4-difluorophenyl)methyl]hex-5-yn-1-amine

N-[(2,4-difluorophenyl)methyl]hex-5-yn-1-amine (PubChem CID 115694209) has the molecular formula C13H15F2N and a molecular weight of 223.27 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]hex-5-yn-1-amine.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]hex-5-yn-1-amine
PubChem CID115694209
Molecular FormulaC13H15F2N
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC NameN-[(2,4-difluorophenyl)methyl]hex-5-yn-1-amine
SMILESC#CCCCCNCc1ccc(F)cc1F
InChIInChI=1S/C13H15F2N/c1-2-3-4-5-8-16-10-11-6-7-12(14)9-13(11)15/h1,6-7,9,16H,3-5,8,10H2
InChIKeyZGQSQDJANMDCPZ-UHFFFAOYSA-N
XLogP2.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2,4-difluorophenyl)methyl]pent-4-yn-1-amine
CID 115656482
N-[(3,4-difluorophenyl)methyl]hex-5-yn-1-amine
CID 115694198
4-[(2,4-difluorophenyl)methylamino]butanoic acid
CID 60782740
N-[(2,4-difluorophenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115632808
N-[(2,4-difluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 28726567
2-(2-chloro-4-fluorophenyl)-N-hex-5-ynylacetamide
CID 122146813
2-fluoro-5-[(hex-5-ynylamino)methyl]benzonitrile
CID 114158527
CID 58696093
CID 58696093
tert-butyl N-[3-[(2,4-difluorophenyl)methylamino]propyl]carbamate
CID 78942148
2-[4-[(2,4-difluorophenyl)methylamino]butyl]isoindole-1,3-dione
CID 118733336
N-[(2,4-difluorophenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113405469
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]hex-5-yn-1-amine
CID 103851985

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]hex-5-yn-1-amine?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]hex-5-yn-1-amine (CID 115694209) is N-[(2,4-difluorophenyl)methyl]hex-5-yn-1-amine.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]hex-5-yn-1-amine?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]hex-5-yn-1-amine is C#CCCCCNCc1ccc(F)cc1F.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]hex-5-yn-1-amine?
The InChIKey is ZGQSQDJANMDCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N/c1-2-3-4-5-8-16-10-11-6-7-12(14)9-13(11)15/h1,6-7,9,16H,3-5,8,10H2.
What are the key properties of N-[(2,4-difluorophenyl)methyl]hex-5-yn-1-amine?
N-[(2,4-difluorophenyl)methyl]hex-5-yn-1-amine has a molecular weight of 223.27 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]hex-5-yn-1-amine is sourced from PubChem (CID 115694209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).