3-[2-[(4-chloro-3-fluorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine

C16H12ClF2NO — CID 107885421

IUPAC3-[2-[(4-chloro-3-fluorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cc(F)ccc1OCc1ccc(Cl)c(F)c1
InChIInChI=1S/C16H12ClF2NO/c17-14-5-3-11(8-15(14)19)10-21-16-6-4-13(18)9-12(16)2-1-7-20/h3-6,8-9H,7,10,20H2
InChIKeyYNSGPSXOEYZIPL-UHFFFAOYSA-N
MW307.73 g/mol
LogP3.51
Rot. Bonds3

About 3-[2-[(4-chloro-3-fluorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine

3-[2-[(4-chloro-3-fluorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine (PubChem CID 107885421) has the molecular formula C16H12ClF2NO and a molecular weight of 307.73 g/mol. Its IUPAC name is 3-[2-[(4-chloro-3-fluorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-[(4-chloro-3-fluorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine
PubChem CID107885421
Molecular FormulaC16H12ClF2NO
Molecular Weight307.73 g/mol
Exact Mass307.06
IUPAC Name3-[2-[(4-chloro-3-fluorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cc(F)ccc1OCc1ccc(Cl)c(F)c1
InChIInChI=1S/C16H12ClF2NO/c17-14-5-3-11(8-15(14)19)10-21-16-6-4-13(18)9-12(16)2-1-7-20/h3-6,8-9H,7,10,20H2
InChIKeyYNSGPSXOEYZIPL-UHFFFAOYSA-N
XLogP3.51
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.73
LogP ≤ 53.51
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-[(4-chloro-3-fluorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-ol
CID 107885336
3-[5-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801672
3-[5-fluoro-2-(pyridin-4-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 60801675
3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine
CID 60801205
2-(3-chloroprop-1-ynyl)-4-fluoro-1-[(4-fluorophenyl)methoxy]benzene
CID 60802239
1-chloro-2-fluoro-4-[(5-fluoro-2-methylphenoxy)methyl]benzene
CID 107888398
[3-bromo-4-[(4-chloro-3-fluorophenyl)methoxy]phenyl]methanamine
CID 107879157
3-[2-[(2,5-dimethylphenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine
CID 61482091
2-[3-bromo-4-[(4-chloro-3-fluorophenyl)methoxy]phenyl]ethanamine
CID 107885526
1-[2-[(4-chloro-3-fluorophenyl)methoxy]-5-fluorophenyl]-N-methylmethanamine
CID 107879997
3-[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801508
4-[2-[(3-chlorophenyl)methoxy]-5-fluorophenyl]but-3-yn-1-ol
CID 60799532

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-chloro-3-fluorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-[(4-chloro-3-fluorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine (CID 107885421) is 3-[2-[(4-chloro-3-fluorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-[(4-chloro-3-fluorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-[(4-chloro-3-fluorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine is NCC#Cc1cc(F)ccc1OCc1ccc(Cl)c(F)c1.
What is the InChIKey of 3-[2-[(4-chloro-3-fluorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine?
The InChIKey is YNSGPSXOEYZIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF2NO/c17-14-5-3-11(8-15(14)19)10-21-16-6-4-13(18)9-12(16)2-1-7-20/h3-6,8-9H,7,10,20H2.
What are the key properties of 3-[2-[(4-chloro-3-fluorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine?
3-[2-[(4-chloro-3-fluorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine has a molecular weight of 307.73 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-chloro-3-fluorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine is sourced from PubChem (CID 107885421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).