3-[3-[(2-chlorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine

C16H13ClFNO — CID 79706055

IUPAC3-[3-[(2-chlorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cc(F)cc(COc2ccccc2Cl)c1
InChIInChI=1S/C16H13ClFNO/c17-15-5-1-2-6-16(15)20-11-13-8-12(4-3-7-19)9-14(18)10-13/h1-2,5-6,8-10H,7,11,19H2
InChIKeyRNQDDCGVALUABB-UHFFFAOYSA-N
MW289.74 g/mol
LogP3.37
Rot. Bonds3

About 3-[3-[(2-chlorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine

3-[3-[(2-chlorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine (PubChem CID 79706055) has the molecular formula C16H13ClFNO and a molecular weight of 289.74 g/mol. Its IUPAC name is 3-[3-[(2-chlorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-[(2-chlorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine
PubChem CID79706055
Molecular FormulaC16H13ClFNO
Molecular Weight289.74 g/mol
Exact Mass289.07
IUPAC Name3-[3-[(2-chlorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cc(F)cc(COc2ccccc2Cl)c1
InChIInChI=1S/C16H13ClFNO/c17-15-5-1-2-6-16(15)20-11-13-8-12(4-3-7-19)9-14(18)10-13/h1-2,5-6,8-10H,7,11,19H2
InChIKeyRNQDDCGVALUABB-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-[3-fluoro-5-(phenylmethoxymethyl)phenyl]prop-2-yn-1-amine
CID 79706894
3-[3-fluoro-5-[(3-methoxyphenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 79697880
3-[3-fluoro-5-[(3-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 79706453
[3-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methoxy]phenyl]methanol
CID 79698141
3-[3-[(3-ethylphenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 79697897
3-[[2-(aminomethyl)-3-chlorophenoxy]methyl]-5-fluorobenzonitrile
CID 114318352
3-[3-[(2-chlorophenyl)methoxy]-4-fluorophenyl]prop-2-yn-1-amine
CID 114675739
3-[3-[(2,3-difluorophenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 63037141
3-[3-(cycloheptyloxymethyl)-5-fluorophenyl]prop-2-yn-1-amine
CID 79706285
4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenoxy]methyl]phenol
CID 81326535
3-[(3-chloro-2-fluorophenoxy)methyl]-5-fluoroaniline
CID 116688699
3-[3-[(2,5-dichlorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine
CID 81314508

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-chlorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-[(2-chlorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine (CID 79706055) is 3-[3-[(2-chlorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-[(2-chlorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-[(2-chlorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine is NCC#Cc1cc(F)cc(COc2ccccc2Cl)c1.
What is the InChIKey of 3-[3-[(2-chlorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine?
The InChIKey is RNQDDCGVALUABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO/c17-15-5-1-2-6-16(15)20-11-13-8-12(4-3-7-19)9-14(18)10-13/h1-2,5-6,8-10H,7,11,19H2.
What are the key properties of 3-[3-[(2-chlorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine?
3-[3-[(2-chlorophenoxy)methyl]-5-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-chlorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine is sourced from PubChem (CID 79706055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).