3-[3-[(2,5-dichlorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine

C16H12Cl2FNO — CID 81314508

IUPAC3-[3-[(2,5-dichlorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cc(F)cc(OCc2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C16H12Cl2FNO/c17-13-3-4-16(18)12(8-13)10-21-15-7-11(2-1-5-20)6-14(19)9-15/h3-4,6-9H,5,10,20H2
InChIKeyMNDIMBUVJSESNC-UHFFFAOYSA-N
MW324.18 g/mol
LogP4.02
Rot. Bonds3

About 3-[3-[(2,5-dichlorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine

3-[3-[(2,5-dichlorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine (PubChem CID 81314508) has the molecular formula C16H12Cl2FNO and a molecular weight of 324.18 g/mol. Its IUPAC name is 3-[3-[(2,5-dichlorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-[(2,5-dichlorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine
PubChem CID81314508
Molecular FormulaC16H12Cl2FNO
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name3-[3-[(2,5-dichlorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cc(F)cc(OCc2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C16H12Cl2FNO/c17-13-3-4-16(18)12(8-13)10-21-15-7-11(2-1-5-20)6-14(19)9-15/h3-4,6-9H,5,10,20H2
InChIKeyMNDIMBUVJSESNC-UHFFFAOYSA-N
XLogP4.02
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 54.02
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

4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenoxy]methyl]phenol
CID 81326535
3-[3-[(4-chloro-3-fluorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-ol
CID 107885357
3-[3-fluoro-5-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 81325452
4-[3-[(2-chlorophenyl)methoxy]-5-fluorophenyl]but-3-yn-1-ol
CID 81314615
1,4-dichloro-2-[(4-chlorophenoxy)methyl]benzene
CID 65317932
1-[(3-chloro-4-fluorophenyl)methoxy]-3-(3-chloroprop-1-ynyl)-5-fluorobenzene
CID 103040606
3-[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801179
3-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]prop-2-yn-1-amine
CID 81325837
3-[3-(2,2-difluoroethoxy)-5-fluorophenyl]prop-2-yn-1-amine
CID 81326532
3-[4-[(4-chloro-2-fluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine
CID 114857409
3-[4-[(3-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 103040611
1-(4-chlorobut-1-ynyl)-3-fluoro-5-[(2-fluorophenyl)methoxy]benzene
CID 81315390

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2,5-dichlorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-[(2,5-dichlorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine (CID 81314508) is 3-[3-[(2,5-dichlorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-[(2,5-dichlorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-[(2,5-dichlorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine is NCC#Cc1cc(F)cc(OCc2cc(Cl)ccc2Cl)c1.
What is the InChIKey of 3-[3-[(2,5-dichlorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine?
The InChIKey is MNDIMBUVJSESNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2FNO/c17-13-3-4-16(18)12(8-13)10-21-15-7-11(2-1-5-20)6-14(19)9-15/h3-4,6-9H,5,10,20H2.
What are the key properties of 3-[3-[(2,5-dichlorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine?
3-[3-[(2,5-dichlorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine has a molecular weight of 324.18 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2,5-dichlorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine is sourced from PubChem (CID 81314508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).