N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]ethanamine

C14H17F2NO — CID 113455301

IUPACN-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]ethanamine
SMILESCC#CCCOc1c(F)cc(CNCC)cc1F
InChIInChI=1S/C14H17F2NO/c1-3-5-6-7-18-14-12(15)8-11(9-13(14)16)10-17-4-2/h8-9,17H,4,6-7,10H2,1-2H3
InChIKeyPNSJFYJLLWNGCH-UHFFFAOYSA-N
MW253.29 g/mol
LogP2.87
Rot. Bonds6

About N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]ethanamine

N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]ethanamine (PubChem CID 113455301) has the molecular formula C14H17F2NO and a molecular weight of 253.29 g/mol. Its IUPAC name is N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]ethanamine
PubChem CID113455301
Molecular FormulaC14H17F2NO
Molecular Weight253.29 g/mol
Exact Mass253.13
IUPAC NameN-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]ethanamine
SMILESCC#CCCOc1c(F)cc(CNCC)cc1F
InChIInChI=1S/C14H17F2NO/c1-3-5-6-7-18-14-12(15)8-11(9-13(14)16)10-17-4-2/h8-9,17H,4,6-7,10H2,1-2H3
InChIKeyPNSJFYJLLWNGCH-UHFFFAOYSA-N
XLogP2.87
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 52.87
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-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-1-amine
CID 104805341
N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-2-amine
CID 104805339
(3,5-difluoro-4-pent-3-ynoxyphenyl)methanamine
CID 104805321
N-[(3,5-difluoro-4-heptoxyphenyl)methyl]ethanamine
CID 79892240
N-[[3,5-difluoro-4-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]ethanamine
CID 106450448
N-[[4-(2-butoxyethoxy)-3,5-difluorophenyl]methyl]ethanamine
CID 79891496
N-[[3,5-difluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine
CID 79882470
2-[4-(ethylaminomethyl)-2,6-difluorophenoxy]-N-methylacetamide
CID 79891352
3-[2,6-difluoro-4-(propylaminomethyl)phenoxy]propan-1-ol
CID 79891940
N-[(3,5-difluoro-4-propan-2-yloxyphenyl)methyl]ethanamine
CID 79892242
N-[(3-fluoro-4-pent-3-ynoxyphenyl)methyl]-2-methoxyethanamine
CID 107689325
N-[[4-(2,3-dichloroprop-2-enoxy)-3,5-difluorophenyl]methyl]ethanamine
CID 79892169

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]ethanamine?
The IUPAC name of N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]ethanamine (CID 113455301) is N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]ethanamine?
The canonical SMILES for N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]ethanamine is CC#CCCOc1c(F)cc(CNCC)cc1F.
What is the InChIKey of N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]ethanamine?
The InChIKey is PNSJFYJLLWNGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO/c1-3-5-6-7-18-14-12(15)8-11(9-13(14)16)10-17-4-2/h8-9,17H,4,6-7,10H2,1-2H3.
What are the key properties of N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]ethanamine?
N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]ethanamine has a molecular weight of 253.29 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 113455301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).