3-[2-[(3-chloro-4-fluorophenoxy)methyl]phenyl]prop-2-yn-1-amine

C16H13ClFNO — CID 63879183

IUPAC3-[2-[(3-chloro-4-fluorophenoxy)methyl]phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1ccccc1COc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H13ClFNO/c17-15-10-14(7-8-16(15)18)20-11-13-5-2-1-4-12(13)6-3-9-19/h1-2,4-5,7-8,10H,9,11,19H2
InChIKeyWKOKVNRKEUWTIP-UHFFFAOYSA-N
MW289.74 g/mol
LogP3.37
Rot. Bonds3

About 3-[2-[(3-chloro-4-fluorophenoxy)methyl]phenyl]prop-2-yn-1-amine

3-[2-[(3-chloro-4-fluorophenoxy)methyl]phenyl]prop-2-yn-1-amine (PubChem CID 63879183) has the molecular formula C16H13ClFNO and a molecular weight of 289.74 g/mol. Its IUPAC name is 3-[2-[(3-chloro-4-fluorophenoxy)methyl]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-[(3-chloro-4-fluorophenoxy)methyl]phenyl]prop-2-yn-1-amine
PubChem CID63879183
Molecular FormulaC16H13ClFNO
Molecular Weight289.74 g/mol
Exact Mass289.07
IUPAC Name3-[2-[(3-chloro-4-fluorophenoxy)methyl]phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1ccccc1COc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H13ClFNO/c17-15-10-14(7-8-16(15)18)20-11-13-5-2-1-4-12(13)6-3-9-19/h1-2,4-5,7-8,10H,9,11,19H2
InChIKeyWKOKVNRKEUWTIP-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]thiophen-3-yl]prop-2-yn-1-amine
CID 63879184
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
3-[4-[(2,5-difluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine
CID 65201829
3-[4-[(2,3-difluorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine
CID 83137695
3-[4-[(2,3-dichlorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine
CID 107309264
3-[(3-chloro-4-fluorophenoxy)methyl]-2-methylaniline
CID 55220354
3-[3-[(2-chlorophenyl)methoxy]-4-fluorophenyl]prop-2-yn-1-amine
CID 114675739
3-[4-[(2,4-difluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine
CID 65201874
3-[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801179
3-[5-fluoro-2-[(3-fluoro-4-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 107170200
2-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile
CID 102674643

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-chloro-4-fluorophenoxy)methyl]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-[(3-chloro-4-fluorophenoxy)methyl]phenyl]prop-2-yn-1-amine (CID 63879183) is 3-[2-[(3-chloro-4-fluorophenoxy)methyl]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-[(3-chloro-4-fluorophenoxy)methyl]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-[(3-chloro-4-fluorophenoxy)methyl]phenyl]prop-2-yn-1-amine is NCC#Cc1ccccc1COc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[2-[(3-chloro-4-fluorophenoxy)methyl]phenyl]prop-2-yn-1-amine?
The InChIKey is WKOKVNRKEUWTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO/c17-15-10-14(7-8-16(15)18)20-11-13-5-2-1-4-12(13)6-3-9-19/h1-2,4-5,7-8,10H,9,11,19H2.
What are the key properties of 3-[2-[(3-chloro-4-fluorophenoxy)methyl]phenyl]prop-2-yn-1-amine?
3-[2-[(3-chloro-4-fluorophenoxy)methyl]phenyl]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-[2-[(3-chloro-4-fluorophenoxy)methyl]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 63879183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).