2-(2,4-difluorophenoxy)-N-prop-2-ynylpropan-1-amine

C12H13F2NO — CID 62572544

IUPAC2-(2,4-difluorophenoxy)-N-prop-2-ynylpropan-1-amine
SMILESC#CCNCC(C)Oc1ccc(F)cc1F
InChIInChI=1S/C12H13F2NO/c1-3-6-15-8-9(2)16-12-5-4-10(13)7-11(12)14/h1,4-5,7,9,15H,6,8H2,2H3
InChIKeyYKWMJTRIWGOHEC-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.95
Rot. Bonds5

About 2-(2,4-difluorophenoxy)-N-prop-2-ynylpropan-1-amine

2-(2,4-difluorophenoxy)-N-prop-2-ynylpropan-1-amine (PubChem CID 62572544) has the molecular formula C12H13F2NO and a molecular weight of 225.24 g/mol. Its IUPAC name is 2-(2,4-difluorophenoxy)-N-prop-2-ynylpropan-1-amine.

Molecular Properties

Compound Name2-(2,4-difluorophenoxy)-N-prop-2-ynylpropan-1-amine
PubChem CID62572544
Molecular FormulaC12H13F2NO
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name2-(2,4-difluorophenoxy)-N-prop-2-ynylpropan-1-amine
SMILESC#CCNCC(C)Oc1ccc(F)cc1F
InChIInChI=1S/C12H13F2NO/c1-3-6-15-8-9(2)16-12-5-4-10(13)7-11(12)14/h1,4-5,7,9,15H,6,8H2,2H3
InChIKeyYKWMJTRIWGOHEC-UHFFFAOYSA-N
XLogP1.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2,4-difluorophenoxy)propyl]-2-methylpropan-1-amine
CID 62450002
2-(4-chloro-2-methylphenoxy)-N-prop-2-ynylpropan-1-amine
CID 62571552
2-(2-bromo-4-chlorophenoxy)-N-prop-2-ynylpropan-1-amine
CID 62572486
2-(4-bromo-2-propan-2-ylphenoxy)-N-prop-2-ynylpropan-1-amine
CID 115402823
2-(2,5-dimethylphenoxy)-N-prop-2-ynylpropan-1-amine
CID 62570737
N-[2-(2,4-difluorophenoxy)propyl]cyclohexanamine
CID 62571941
2-(2,4-difluorophenoxy)-3-methyl-N-propan-2-ylbutan-1-amine
CID 62449645
2-(2,5-dibromo-4-methoxyphenoxy)-N-prop-2-ynylpropan-1-amine
CID 79403408
2-(4-bromo-2-fluorophenoxy)-N-ethylpropan-1-amine
CID 62486029
2-(3,4-dimethylphenoxy)-N-prop-2-ynylpropan-1-amine
CID 62573056
2-amino-4-(2,4-difluorophenoxy)-2-methylpentanenitrile
CID 64727389
4-(2,4-difluorophenoxy)pentanehydrazide
CID 63575446

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenoxy)-N-prop-2-ynylpropan-1-amine?
The IUPAC name of 2-(2,4-difluorophenoxy)-N-prop-2-ynylpropan-1-amine (CID 62572544) is 2-(2,4-difluorophenoxy)-N-prop-2-ynylpropan-1-amine.
What is the SMILES notation for 2-(2,4-difluorophenoxy)-N-prop-2-ynylpropan-1-amine?
The canonical SMILES for 2-(2,4-difluorophenoxy)-N-prop-2-ynylpropan-1-amine is C#CCNCC(C)Oc1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenoxy)-N-prop-2-ynylpropan-1-amine?
The InChIKey is YKWMJTRIWGOHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO/c1-3-6-15-8-9(2)16-12-5-4-10(13)7-11(12)14/h1,4-5,7,9,15H,6,8H2,2H3.
What are the key properties of 2-(2,4-difluorophenoxy)-N-prop-2-ynylpropan-1-amine?
2-(2,4-difluorophenoxy)-N-prop-2-ynylpropan-1-amine has a molecular weight of 225.24 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenoxy)-N-prop-2-ynylpropan-1-amine is sourced from PubChem (CID 62572544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).