3-[2-[(3,5-difluorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine

C16H12F3NO — CID 62784135

IUPAC3-[2-[(3,5-difluorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cc(F)ccc1COc1cc(F)cc(F)c1
InChIInChI=1S/C16H12F3NO/c17-13-4-3-12(11(6-13)2-1-5-20)10-21-16-8-14(18)7-15(19)9-16/h3-4,6-9H,5,10,20H2
InChIKeyDZYFNUPHQFIXIX-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.99
Rot. Bonds3

About 3-[2-[(3,5-difluorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine

3-[2-[(3,5-difluorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine (PubChem CID 62784135) has the molecular formula C16H12F3NO and a molecular weight of 291.27 g/mol. Its IUPAC name is 3-[2-[(3,5-difluorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-[(3,5-difluorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine
PubChem CID62784135
Molecular FormulaC16H12F3NO
Molecular Weight291.27 g/mol
Exact Mass291.09
IUPAC Name3-[2-[(3,5-difluorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cc(F)ccc1COc1cc(F)cc(F)c1
InChIInChI=1S/C16H12F3NO/c17-13-4-3-12(11(6-13)2-1-5-20)10-21-16-8-14(18)7-15(19)9-16/h3-4,6-9H,5,10,20H2
InChIKeyDZYFNUPHQFIXIX-UHFFFAOYSA-N
XLogP2.99
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.99
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-[5-fluoro-2-[(3-fluoro-4-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 107170200
3-[5-fluoro-2-[(2-methylsulfanylphenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 63648388
3-[4-[(2,4-difluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine
CID 65201874
3-[4-[(2,5-difluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine
CID 65201829
3-[5-fluoro-2-(3-methylbutoxymethyl)phenyl]prop-2-yn-1-amine
CID 54970107
3-[2-(3,3-dimethylbutoxymethyl)-5-fluorophenyl]prop-2-yn-1-amine
CID 66226956
3-[2-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-yn-1-amine
CID 65325186
3-[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801179
3-[3-[(2,4-difluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 62197838
2-[(3,5-difluorophenoxy)methyl]-4-fluoroaniline
CID 62786342
2-[(3,5-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 63290816
3-[2-[(2,5-dimethylphenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine
CID 61482091

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3,5-difluorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-[(3,5-difluorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine (CID 62784135) is 3-[2-[(3,5-difluorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-[(3,5-difluorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-[(3,5-difluorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine is NCC#Cc1cc(F)ccc1COc1cc(F)cc(F)c1.
What is the InChIKey of 3-[2-[(3,5-difluorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine?
The InChIKey is DZYFNUPHQFIXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO/c17-13-4-3-12(11(6-13)2-1-5-20)10-21-16-8-14(18)7-15(19)9-16/h3-4,6-9H,5,10,20H2.
What are the key properties of 3-[2-[(3,5-difluorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine?
3-[2-[(3,5-difluorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine has a molecular weight of 291.27 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3,5-difluorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine is sourced from PubChem (CID 62784135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).