1-(4-but-2-ynoxy-3,5-difluorophenyl)butan-2-amine

C14H17F2NO — CID 79887773

IUPAC1-(4-but-2-ynoxy-3,5-difluorophenyl)butan-2-amine
SMILESCC#CCOc1c(F)cc(CC(N)CC)cc1F
InChIInChI=1S/C14H17F2NO/c1-3-5-6-18-14-12(15)8-10(9-13(14)16)7-11(17)4-2/h8-9,11H,4,6-7,17H2,1-2H3
InChIKeySXPNUOIZPYUVFA-UHFFFAOYSA-N
MW253.29 g/mol
LogP2.65
Rot. Bonds5

About 1-(4-but-2-ynoxy-3,5-difluorophenyl)butan-2-amine

1-(4-but-2-ynoxy-3,5-difluorophenyl)butan-2-amine (PubChem CID 79887773) has the molecular formula C14H17F2NO and a molecular weight of 253.29 g/mol. Its IUPAC name is 1-(4-but-2-ynoxy-3,5-difluorophenyl)butan-2-amine.

Molecular Properties

Compound Name1-(4-but-2-ynoxy-3,5-difluorophenyl)butan-2-amine
PubChem CID79887773
Molecular FormulaC14H17F2NO
Molecular Weight253.29 g/mol
Exact Mass253.13
IUPAC Name1-(4-but-2-ynoxy-3,5-difluorophenyl)butan-2-amine
SMILESCC#CCOc1c(F)cc(CC(N)CC)cc1F
InChIInChI=1S/C14H17F2NO/c1-3-5-6-18-14-12(15)8-10(9-13(14)16)7-11(17)4-2/h8-9,11H,4,6-7,17H2,1-2H3
InChIKeySXPNUOIZPYUVFA-UHFFFAOYSA-N
XLogP2.65
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 52.65
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

1-(4-but-2-ynoxy-3,5-dimethylphenyl)butan-2-amine
CID 62311991
1-(4-but-2-ynoxy-3-chloro-5-methoxyphenyl)butan-2-amine
CID 62311791
1-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]butan-2-amine
CID 79888080
1-[4-(2-ethoxyethoxy)-3,5-difluorophenyl]butan-2-amine
CID 79887772
1-[4-(3-chloroprop-2-enoxy)-3,5-difluorophenyl]butan-2-amine
CID 79887693
1-(4-butan-2-yloxy-3,5-difluorophenyl)butan-2-amine
CID 79887538
1-(3-chloro-4-ethoxy-5-fluorophenyl)butan-2-amine
CID 170890061
1-[3,5-difluoro-4-(3-methylsulfonylpropoxy)phenyl]butan-2-amine
CID 79882804
1-[3,5-difluoro-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]butan-2-amine
CID 79882774
1-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]butan-2-amine
CID 79882803
1-[3,5-difluoro-4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]butan-2-amine
CID 79888395
1-[3,5-difluoro-4-(pyridin-3-ylmethoxy)phenyl]butan-2-amine
CID 79882772

Frequently Asked Questions

What is the IUPAC name of 1-(4-but-2-ynoxy-3,5-difluorophenyl)butan-2-amine?
The IUPAC name of 1-(4-but-2-ynoxy-3,5-difluorophenyl)butan-2-amine (CID 79887773) is 1-(4-but-2-ynoxy-3,5-difluorophenyl)butan-2-amine.
What is the SMILES notation for 1-(4-but-2-ynoxy-3,5-difluorophenyl)butan-2-amine?
The canonical SMILES for 1-(4-but-2-ynoxy-3,5-difluorophenyl)butan-2-amine is CC#CCOc1c(F)cc(CC(N)CC)cc1F.
What is the InChIKey of 1-(4-but-2-ynoxy-3,5-difluorophenyl)butan-2-amine?
The InChIKey is SXPNUOIZPYUVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO/c1-3-5-6-18-14-12(15)8-10(9-13(14)16)7-11(17)4-2/h8-9,11H,4,6-7,17H2,1-2H3.
What are the key properties of 1-(4-but-2-ynoxy-3,5-difluorophenyl)butan-2-amine?
1-(4-but-2-ynoxy-3,5-difluorophenyl)butan-2-amine has a molecular weight of 253.29 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-but-2-ynoxy-3,5-difluorophenyl)butan-2-amine is sourced from PubChem (CID 79887773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).