N-[[4-(difluoromethoxy)phenyl]methyl]hex-5-yn-3-amine

C14H17F2NO — CID 115654929

IUPACN-[[4-(difluoromethoxy)phenyl]methyl]hex-5-yn-3-amine
SMILESC#CCC(CC)NCc1ccc(OC(F)F)cc1
InChIInChI=1S/C14H17F2NO/c1-3-5-12(4-2)17-10-11-6-8-13(9-7-11)18-14(15)16/h1,6-9,12,14,17H,4-5,10H2,2H3
InChIKeyQPZJBKPJVSTHHG-UHFFFAOYSA-N
MW253.29 g/mol
LogP3.18
Rot. Bonds7

About N-[[4-(difluoromethoxy)phenyl]methyl]hex-5-yn-3-amine

N-[[4-(difluoromethoxy)phenyl]methyl]hex-5-yn-3-amine (PubChem CID 115654929) has the molecular formula C14H17F2NO and a molecular weight of 253.29 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)phenyl]methyl]hex-5-yn-3-amine.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)phenyl]methyl]hex-5-yn-3-amine
PubChem CID115654929
Molecular FormulaC14H17F2NO
Molecular Weight253.29 g/mol
Exact Mass253.13
IUPAC NameN-[[4-(difluoromethoxy)phenyl]methyl]hex-5-yn-3-amine
SMILESC#CCC(CC)NCc1ccc(OC(F)F)cc1
InChIInChI=1S/C14H17F2NO/c1-3-5-12(4-2)17-10-11-6-8-13(9-7-11)18-14(15)16/h1,6-9,12,14,17H,4-5,10H2,2H3
InChIKeyQPZJBKPJVSTHHG-UHFFFAOYSA-N
XLogP3.18
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(difluoromethoxy)-N-hex-5-yn-3-ylbenzamide
CID 113241242
N-[[4-(difluoromethoxy)phenyl]methyl]-4-methylpent-1-yn-3-amine
CID 114202061
2-[[4-(difluoromethoxy)phenyl]methylamino]-3-methoxypropan-1-ol
CID 114078765
N-[(3,4-dimethylphenyl)methyl]hex-5-yn-3-amine
CID 115654879
N-[(4-propan-2-yloxyphenyl)methyl]pentan-3-amine
CID 43756540
N-[[4-(difluoromethoxy)phenyl]methyl]pentan-2-amine
CID 43177714
N-[(6-chloro-3-pyridinyl)methyl]hex-5-yn-3-amine
CID 115683729
N-[(3-bromo-4-methylphenyl)methyl]hex-5-yn-3-amine
CID 115876568
1-cyclohexyl-N-[[4-(difluoromethoxy)phenyl]methyl]propan-1-amine
CID 63478547
3-[[4-(difluoromethyl)phenyl]methylamino]pentanenitrile
CID 113328347
N-[(5-methylfuran-2-yl)methyl]hex-5-yn-3-amine
CID 115654930
1-(difluoromethoxy)-4-ethylbenzene;ethane
CID 170568946

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]hex-5-yn-3-amine?
The IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]hex-5-yn-3-amine (CID 115654929) is N-[[4-(difluoromethoxy)phenyl]methyl]hex-5-yn-3-amine.
What is the SMILES notation for N-[[4-(difluoromethoxy)phenyl]methyl]hex-5-yn-3-amine?
The canonical SMILES for N-[[4-(difluoromethoxy)phenyl]methyl]hex-5-yn-3-amine is C#CCC(CC)NCc1ccc(OC(F)F)cc1.
What is the InChIKey of N-[[4-(difluoromethoxy)phenyl]methyl]hex-5-yn-3-amine?
The InChIKey is QPZJBKPJVSTHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO/c1-3-5-12(4-2)17-10-11-6-8-13(9-7-11)18-14(15)16/h1,6-9,12,14,17H,4-5,10H2,2H3.
What are the key properties of N-[[4-(difluoromethoxy)phenyl]methyl]hex-5-yn-3-amine?
N-[[4-(difluoromethoxy)phenyl]methyl]hex-5-yn-3-amine has a molecular weight of 253.29 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)phenyl]methyl]hex-5-yn-3-amine is sourced from PubChem (CID 115654929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).