N-[(3,4-difluorophenyl)methyl]hex-5-yn-1-amine

C13H15F2N — CID 115694198

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

About N-[(3,4-difluorophenyl)methyl]hex-5-yn-1-amine

N-[(3,4-difluorophenyl)methyl]hex-5-yn-1-amine (PubChem CID 115694198) has the molecular formula C13H15F2N and a molecular weight of 223.27 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]hex-5-yn-1-amine.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]hex-5-yn-1-amine
PubChem CID115694198
Molecular FormulaC13H15F2N
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC NameN-[(3,4-difluorophenyl)methyl]hex-5-yn-1-amine
SMILESC#CCCCCNCc1ccc(F)c(F)c1
InChIInChI=1S/C13H15F2N/c1-2-3-4-5-8-16-10-11-6-7-12(14)13(15)9-11/h1,6-7,9,16H,3-5,8,10H2
InChIKeyILKDSVOEKSNVOH-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

2-fluoro-5-[(hex-5-ynylamino)methyl]benzonitrile
CID 114158527
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]hex-5-yn-1-amine
CID 103851985
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pent-4-yn-1-amine
CID 113338465
N-[(3,4-dichlorophenyl)methyl]hex-5-yn-1-amine
CID 115694162
N-[(2,4-difluorophenyl)methyl]hex-5-yn-1-amine
CID 115694209
N-[(3,4-difluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54906046
N-[(3,4-difluorophenyl)methyl]-N',N'-bis[2-[(3,4-difluorophenyl)methylamino]ethyl]ethane-1,2-diamine
CID 59750973
N-[(3-nitrophenyl)methyl]hex-5-yn-1-amine
CID 75379599
2-(3,5-difluorophenyl)-N-[(3,4-difluorophenyl)methyl]ethanamine
CID 62316403
N-[(2,4-difluorophenyl)methyl]pent-4-yn-1-amine
CID 115656482
N-[(4-propan-2-yloxyphenyl)methyl]hex-5-yn-1-amine
CID 113256054
N-(1H-indol-5-ylmethyl)pent-4-yn-1-amine
CID 106220402

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]hex-5-yn-1-amine?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]hex-5-yn-1-amine (CID 115694198) is N-[(3,4-difluorophenyl)methyl]hex-5-yn-1-amine.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]hex-5-yn-1-amine?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]hex-5-yn-1-amine is C#CCCCCNCc1ccc(F)c(F)c1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]hex-5-yn-1-amine?
The InChIKey is ILKDSVOEKSNVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N/c1-2-3-4-5-8-16-10-11-6-7-12(14)13(15)9-11/h1,6-7,9,16H,3-5,8,10H2.
What are the key properties of N-[(3,4-difluorophenyl)methyl]hex-5-yn-1-amine?
N-[(3,4-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-[(3,4-difluorophenyl)methyl]hex-5-yn-1-amine is sourced from PubChem (CID 115694198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).