3-[5-fluoro-2-[(3-fluoro-4-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine

C17H15F2NO — CID 107170200

IUPAC3-[5-fluoro-2-[(3-fluoro-4-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine
SMILESCc1ccc(OCc2ccc(F)cc2C#CCN)cc1F
InChIInChI=1S/C17H15F2NO/c1-12-4-7-16(10-17(12)19)21-11-14-5-6-15(18)9-13(14)3-2-8-20/h4-7,9-10H,8,11,20H2,1H3
InChIKeyLPFBHPDIHDEWOF-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.16
Rot. Bonds3

About 3-[5-fluoro-2-[(3-fluoro-4-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine

3-[5-fluoro-2-[(3-fluoro-4-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine (PubChem CID 107170200) has the molecular formula C17H15F2NO and a molecular weight of 287.31 g/mol. Its IUPAC name is 3-[5-fluoro-2-[(3-fluoro-4-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[5-fluoro-2-[(3-fluoro-4-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine
PubChem CID107170200
Molecular FormulaC17H15F2NO
Molecular Weight287.31 g/mol
Exact Mass287.11
IUPAC Name3-[5-fluoro-2-[(3-fluoro-4-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine
SMILESCc1ccc(OCc2ccc(F)cc2C#CCN)cc1F
InChIInChI=1S/C17H15F2NO/c1-12-4-7-16(10-17(12)19)21-11-14-5-6-15(18)9-13(14)3-2-8-20/h4-7,9-10H,8,11,20H2,1H3
InChIKeyLPFBHPDIHDEWOF-UHFFFAOYSA-N
XLogP3.16
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.16
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-[2-[(3,5-difluorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 62784135
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-[(2-methylsulfanylphenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 63648388
3-[2-fluoro-4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]prop-2-yn-1-ol
CID 114348433
3-[2-[(2,5-dimethylphenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine
CID 61482091
3-[4-[(4-chloro-2-fluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine
CID 114857409
2,3-difluoro-1-[(3-fluoro-4-methylphenoxy)methyl]-4-methylbenzene
CID 163577321
3-[4-[(2,3-difluorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine
CID 83137695
3-[2-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-yn-1-amine
CID 65325186
3-[4-[(3,5-dimethylphenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine
CID 65202205
3-[2-(3,3-dimethylbutoxymethyl)-5-fluorophenyl]prop-2-yn-1-amine
CID 66226956

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-[(3-fluoro-4-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[5-fluoro-2-[(3-fluoro-4-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine (CID 107170200) is 3-[5-fluoro-2-[(3-fluoro-4-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[5-fluoro-2-[(3-fluoro-4-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[5-fluoro-2-[(3-fluoro-4-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine is Cc1ccc(OCc2ccc(F)cc2C#CCN)cc1F.
What is the InChIKey of 3-[5-fluoro-2-[(3-fluoro-4-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine?
The InChIKey is LPFBHPDIHDEWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO/c1-12-4-7-16(10-17(12)19)21-11-14-5-6-15(18)9-13(14)3-2-8-20/h4-7,9-10H,8,11,20H2,1H3.
What are the key properties of 3-[5-fluoro-2-[(3-fluoro-4-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine?
3-[5-fluoro-2-[(3-fluoro-4-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine has a molecular weight of 287.31 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-[(3-fluoro-4-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 107170200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).