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

C14H11ClFNOS — CID 63879184

IUPAC3-[2-[(3-chloro-4-fluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine
SMILESNCC#Cc1ccsc1COc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H11ClFNOS/c15-12-8-11(3-4-13(12)16)18-9-14-10(2-1-6-17)5-7-19-14/h3-5,7-8H,6,9,17H2
InChIKeyAXSQRBVLWDEJME-UHFFFAOYSA-N
MW295.77 g/mol
LogP3.43
Rot. Bonds3

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

3-[2-[(3-chloro-4-fluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine (PubChem CID 63879184) has the molecular formula C14H11ClFNOS and a molecular weight of 295.77 g/mol. Its IUPAC name is 3-[2-[(3-chloro-4-fluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-[(3-chloro-4-fluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine
PubChem CID63879184
Molecular FormulaC14H11ClFNOS
Molecular Weight295.77 g/mol
Exact Mass295.02
IUPAC Name3-[2-[(3-chloro-4-fluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine
SMILESNCC#Cc1ccsc1COc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H11ClFNOS/c15-12-8-11(3-4-13(12)16)18-9-14-10(2-1-6-17)5-7-19-14/h3-5,7-8H,6,9,17H2
InChIKeyAXSQRBVLWDEJME-UHFFFAOYSA-N
XLogP3.43
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(3-chloro-4-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine
CID 62112289
3-[2-[(3-chloro-4-fluorophenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 63879183
3-[2-[(3-chloro-2-fluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine
CID 116689851
3-[2-[(4-methylsulfanylphenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine
CID 55246355
3-[4-[(3-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 103040611
3-[4-[(4-chloro-2-fluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine
CID 114857409
[4-[(3-chloro-4-fluorophenoxy)methyl]phenyl]methanamine
CID 63880371
3-[2-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-3-yl]prop-2-yn-1-amine
CID 66277641
3-(3-chloro-4-fluorophenoxy)propan-1-amine
CID 60729809
3-[4-[(4-chlorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine
CID 83134488
3-[4-[(2,5-difluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine
CID 65201829
3-(2-chlorothiophen-3-yl)prop-2-yn-1-amine
CID 130604994

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-chloro-4-fluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-[(3-chloro-4-fluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine (CID 63879184) is 3-[2-[(3-chloro-4-fluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-[(3-chloro-4-fluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-[(3-chloro-4-fluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine is NCC#Cc1ccsc1COc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[2-[(3-chloro-4-fluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine?
The InChIKey is AXSQRBVLWDEJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNOS/c15-12-8-11(3-4-13(12)16)18-9-14-10(2-1-6-17)5-7-19-14/h3-5,7-8H,6,9,17H2.
What are the key properties of 3-[2-[(3-chloro-4-fluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine?
3-[2-[(3-chloro-4-fluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine has a molecular weight of 295.77 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-chloro-4-fluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine is sourced from PubChem (CID 63879184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).