N-[[2,4-bis(difluoromethoxy)phenyl]methyl]but-3-yn-2-amine

C13H13F4NO2 — CID 114414934

IUPACN-[[2,4-bis(difluoromethoxy)phenyl]methyl]but-3-yn-2-amine
SMILESC#CC(C)NCc1ccc(OC(F)F)cc1OC(F)F
InChIInChI=1S/C13H13F4NO2/c1-3-8(2)18-7-9-4-5-10(19-12(14)15)6-11(9)20-13(16)17/h1,4-6,8,12-13,18H,7H2,2H3
InChIKeyMYQSQHDXRWDSDH-UHFFFAOYSA-N
MW291.24 g/mol
LogP3.00
Rot. Bonds7

About N-[[2,4-bis(difluoromethoxy)phenyl]methyl]but-3-yn-2-amine

N-[[2,4-bis(difluoromethoxy)phenyl]methyl]but-3-yn-2-amine (PubChem CID 114414934) has the molecular formula C13H13F4NO2 and a molecular weight of 291.24 g/mol. Its IUPAC name is N-[[2,4-bis(difluoromethoxy)phenyl]methyl]but-3-yn-2-amine.

Molecular Properties

Compound NameN-[[2,4-bis(difluoromethoxy)phenyl]methyl]but-3-yn-2-amine
PubChem CID114414934
Molecular FormulaC13H13F4NO2
Molecular Weight291.24 g/mol
Exact Mass291.09
IUPAC NameN-[[2,4-bis(difluoromethoxy)phenyl]methyl]but-3-yn-2-amine
SMILESC#CC(C)NCc1ccc(OC(F)F)cc1OC(F)F
InChIInChI=1S/C13H13F4NO2/c1-3-8(2)18-7-9-4-5-10(19-12(14)15)6-11(9)20-13(16)17/h1,4-6,8,12-13,18H,7H2,2H3
InChIKeyMYQSQHDXRWDSDH-UHFFFAOYSA-N
XLogP3.00
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.24
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2,4-bis(difluoromethoxy)phenyl]methylamino]propanamide
CID 43402355
N-[[2,4-bis(difluoromethoxy)phenyl]methyl]-1-cyclopropylethanamine
CID 43400195
(2S)-2-[[2,4-bis(difluoromethoxy)phenyl]methylamino]butan-1-ol
CID 104980379
1-[2-(difluoromethoxy)-4-methoxyphenyl]-N-methylmethanamine
CID 61270001
methyl 2-[[2,4-bis(difluoromethoxy)phenyl]methylamino]acetate
CID 43503462
1-[[2,4-bis(difluoromethoxy)phenyl]methylamino]-2-methylpropan-2-ol
CID 63932490
N-[[2,4-bis(difluoromethoxy)phenyl]methyl]-2-methylsulfanylethanamine
CID 60658322
1-[2,4-bis(difluoromethoxy)phenyl]-N-[(1-methylcyclopropyl)methyl]methanamine
CID 103724428
N-[[2,4-bis(difluoromethoxy)phenyl]methyl]-1,3,4-thiadiazol-2-amine
CID 103933828
N-[(4-propan-2-yloxyphenyl)methyl]but-3-yn-2-amine
CID 114415274
N-[[4-(difluoromethoxy)phenyl]methyl]-4-methylpent-1-yn-3-amine
CID 114202061
(3R)-N-[[2,4-bis(difluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide
CID 124741336

Frequently Asked Questions

What is the IUPAC name of N-[[2,4-bis(difluoromethoxy)phenyl]methyl]but-3-yn-2-amine?
The IUPAC name of N-[[2,4-bis(difluoromethoxy)phenyl]methyl]but-3-yn-2-amine (CID 114414934) is N-[[2,4-bis(difluoromethoxy)phenyl]methyl]but-3-yn-2-amine.
What is the SMILES notation for N-[[2,4-bis(difluoromethoxy)phenyl]methyl]but-3-yn-2-amine?
The canonical SMILES for N-[[2,4-bis(difluoromethoxy)phenyl]methyl]but-3-yn-2-amine is C#CC(C)NCc1ccc(OC(F)F)cc1OC(F)F.
What is the InChIKey of N-[[2,4-bis(difluoromethoxy)phenyl]methyl]but-3-yn-2-amine?
The InChIKey is MYQSQHDXRWDSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4NO2/c1-3-8(2)18-7-9-4-5-10(19-12(14)15)6-11(9)20-13(16)17/h1,4-6,8,12-13,18H,7H2,2H3.
What are the key properties of N-[[2,4-bis(difluoromethoxy)phenyl]methyl]but-3-yn-2-amine?
N-[[2,4-bis(difluoromethoxy)phenyl]methyl]but-3-yn-2-amine has a molecular weight of 291.24 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,4-bis(difluoromethoxy)phenyl]methyl]but-3-yn-2-amine is sourced from PubChem (CID 114414934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).