3-[2-[(3-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine

C17H15ClFNO — CID 102858082

IUPAC3-[2-[(3-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine
SMILESCc1ccc(OCc2cccc(Cl)c2F)c(C#CCN)c1
InChIInChI=1S/C17H15ClFNO/c1-12-7-8-16(13(10-12)5-3-9-20)21-11-14-4-2-6-15(18)17(14)19/h2,4,6-8,10H,9,11,20H2,1H3
InChIKeyIUWMNAHYSQWXAU-UHFFFAOYSA-N
MW303.76 g/mol
LogP3.68
Rot. Bonds3

About 3-[2-[(3-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine

3-[2-[(3-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine (PubChem CID 102858082) has the molecular formula C17H15ClFNO and a molecular weight of 303.76 g/mol. Its IUPAC name is 3-[2-[(3-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-[(3-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine
PubChem CID102858082
Molecular FormulaC17H15ClFNO
Molecular Weight303.76 g/mol
Exact Mass303.08
IUPAC Name3-[2-[(3-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine
SMILESCc1ccc(OCc2cccc(Cl)c2F)c(C#CCN)c1
InChIInChI=1S/C17H15ClFNO/c1-12-7-8-16(13(10-12)5-3-9-20)21-11-14-4-2-6-15(18)17(14)19/h2,4,6-8,10H,9,11,20H2,1H3
InChIKeyIUWMNAHYSQWXAU-UHFFFAOYSA-N
XLogP3.68
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.76
LogP ≤ 53.68
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-[(5-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine
CID 103049253
2-[(3-chloro-2-fluorophenyl)methoxy]-5-methylaniline
CID 102855353
3-[2-[(2-chlorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-ol
CID 60801804
3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine
CID 60801205
3-[2-[(2,5-dimethylphenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine
CID 61482091
3-[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801508
3-[2-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-yn-1-amine
CID 104706915
3-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-ol
CID 114857333
(1S)-1-[2-[(3-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]ethanol
CID 102856296
3-[2-[(2,3-difluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60799612
3-[2-[(2-methoxy-5-methylphenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 62160017
3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-yn-1-amine
CID 60921910

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-[(3-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine (CID 102858082) is 3-[2-[(3-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-[(3-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-[(3-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine is Cc1ccc(OCc2cccc(Cl)c2F)c(C#CCN)c1.
What is the InChIKey of 3-[2-[(3-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine?
The InChIKey is IUWMNAHYSQWXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO/c1-12-7-8-16(13(10-12)5-3-9-20)21-11-14-4-2-6-15(18)17(14)19/h2,4,6-8,10H,9,11,20H2,1H3.
What are the key properties of 3-[2-[(3-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine?
3-[2-[(3-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine has a molecular weight of 303.76 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine is sourced from PubChem (CID 102858082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).