3-[3-[(2,4-difluorophenyl)methoxy]phenyl]prop-2-yn-1-amine

C16H13F2NO — CID 62197838

IUPAC3-[3-[(2,4-difluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cccc(OCc2ccc(F)cc2F)c1
InChIInChI=1S/C16H13F2NO/c17-14-7-6-13(16(18)10-14)11-20-15-5-1-3-12(9-15)4-2-8-19/h1,3,5-7,9-10H,8,11,19H2
InChIKeyLIXPRQUGTSCVFB-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.85
Rot. Bonds3

About 3-[3-[(2,4-difluorophenyl)methoxy]phenyl]prop-2-yn-1-amine

3-[3-[(2,4-difluorophenyl)methoxy]phenyl]prop-2-yn-1-amine (PubChem CID 62197838) has the molecular formula C16H13F2NO and a molecular weight of 273.28 g/mol. Its IUPAC name is 3-[3-[(2,4-difluorophenyl)methoxy]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-[(2,4-difluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
PubChem CID62197838
Molecular FormulaC16H13F2NO
Molecular Weight273.28 g/mol
Exact Mass273.10
IUPAC Name3-[3-[(2,4-difluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cccc(OCc2ccc(F)cc2F)c1
InChIInChI=1S/C16H13F2NO/c17-14-7-6-13(16(18)10-14)11-20-15-5-1-3-12(9-15)4-2-8-19/h1,3,5-7,9-10H,8,11,19H2
InChIKeyLIXPRQUGTSCVFB-UHFFFAOYSA-N
XLogP2.85
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 52.85
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

3-[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801179
3-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 55025222
3-[4-[(2,4-difluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine
CID 65201874
4-chloro-1-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene
CID 114857364
3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801178
2,4-difluoro-1-[(4-fluorophenoxy)methyl]benzene
CID 64765828
3-[3-[(2-chloro-5-fluorophenyl)methoxy]phenyl]prop-2-yn-1-ol
CID 102619434
4-[3-[(4-fluoro-2-methylphenyl)methoxy]phenyl]but-3-yn-1-ol
CID 114348429
3-[4-[(2,5-difluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine
CID 65201829
3-[3-(phenoxymethyl)phenyl]prop-2-yn-1-amine
CID 54969909
3-[3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-amine
CID 64566759
3-[2-[(3,5-difluorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 62784135

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2,4-difluorophenyl)methoxy]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-[(2,4-difluorophenyl)methoxy]phenyl]prop-2-yn-1-amine (CID 62197838) is 3-[3-[(2,4-difluorophenyl)methoxy]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-[(2,4-difluorophenyl)methoxy]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-[(2,4-difluorophenyl)methoxy]phenyl]prop-2-yn-1-amine is NCC#Cc1cccc(OCc2ccc(F)cc2F)c1.
What is the InChIKey of 3-[3-[(2,4-difluorophenyl)methoxy]phenyl]prop-2-yn-1-amine?
The InChIKey is LIXPRQUGTSCVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO/c17-14-7-6-13(16(18)10-14)11-20-15-5-1-3-12(9-15)4-2-8-19/h1,3,5-7,9-10H,8,11,19H2.
What are the key properties of 3-[3-[(2,4-difluorophenyl)methoxy]phenyl]prop-2-yn-1-amine?
3-[3-[(2,4-difluorophenyl)methoxy]phenyl]prop-2-yn-1-amine has a molecular weight of 273.28 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2,4-difluorophenyl)methoxy]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 62197838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).