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

C16H13ClFNO — CID 114675739

IUPAC3-[3-[(2-chlorophenyl)methoxy]-4-fluorophenyl]prop-2-yn-1-amine
SMILESNCC#Cc1ccc(F)c(OCc2ccccc2Cl)c1
InChIInChI=1S/C16H13ClFNO/c17-14-6-2-1-5-13(14)11-20-16-10-12(4-3-9-19)7-8-15(16)18/h1-2,5-8,10H,9,11,19H2
InChIKeyIZBSMDLQYDJQDG-UHFFFAOYSA-N
MW289.74 g/mol
LogP3.37
Rot. Bonds3

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

3-[3-[(2-chlorophenyl)methoxy]-4-fluorophenyl]prop-2-yn-1-amine (PubChem CID 114675739) has the molecular formula C16H13ClFNO and a molecular weight of 289.74 g/mol. Its IUPAC name is 3-[3-[(2-chlorophenyl)methoxy]-4-fluorophenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-[(2-chlorophenyl)methoxy]-4-fluorophenyl]prop-2-yn-1-amine
PubChem CID114675739
Molecular FormulaC16H13ClFNO
Molecular Weight289.74 g/mol
Exact Mass289.07
IUPAC Name3-[3-[(2-chlorophenyl)methoxy]-4-fluorophenyl]prop-2-yn-1-amine
SMILESNCC#Cc1ccc(F)c(OCc2ccccc2Cl)c1
InChIInChI=1S/C16H13ClFNO/c17-14-6-2-1-5-13(14)11-20-16-10-12(4-3-9-19)7-8-15(16)18/h1-2,5-8,10H,9,11,19H2
InChIKeyIZBSMDLQYDJQDG-UHFFFAOYSA-N
XLogP3.37
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 53.37
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-chloro-4-fluorophenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 63879183
3-[2-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-yn-1-amine
CID 104706915
4-(4-chlorobut-1-ynyl)-1-fluoro-2-phenylmethoxybenzene
CID 114675605
3-[3-[(2-chlorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 79706055
3-[3-(2-cyclopropylethoxy)-4-fluorophenyl]prop-2-yn-1-amine
CID 114675659
3-[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801179
3-[3-[(2,5-dichlorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine
CID 81314508
3-[3-[(2-fluoro-5-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 64855433
2-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]-1,3-difluorobenzene
CID 114932808
3-[3-(cyclohexylmethoxy)-4-fluorophenyl]prop-2-yn-1-amine
CID 114675760
3-[4-[(3-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 103040611
3-[2-[(3-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine
CID 102858082

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-chlorophenyl)methoxy]-4-fluorophenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-[(2-chlorophenyl)methoxy]-4-fluorophenyl]prop-2-yn-1-amine (CID 114675739) is 3-[3-[(2-chlorophenyl)methoxy]-4-fluorophenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-[(2-chlorophenyl)methoxy]-4-fluorophenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-[(2-chlorophenyl)methoxy]-4-fluorophenyl]prop-2-yn-1-amine is NCC#Cc1ccc(F)c(OCc2ccccc2Cl)c1.
What is the InChIKey of 3-[3-[(2-chlorophenyl)methoxy]-4-fluorophenyl]prop-2-yn-1-amine?
The InChIKey is IZBSMDLQYDJQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO/c17-14-6-2-1-5-13(14)11-20-16-10-12(4-3-9-19)7-8-15(16)18/h1-2,5-8,10H,9,11,19H2.
What are the key properties of 3-[3-[(2-chlorophenyl)methoxy]-4-fluorophenyl]prop-2-yn-1-amine?
3-[3-[(2-chlorophenyl)methoxy]-4-fluorophenyl]prop-2-yn-1-amine has a molecular weight of 289.74 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-chlorophenyl)methoxy]-4-fluorophenyl]prop-2-yn-1-amine is sourced from PubChem (CID 114675739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).