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

C14H11ClFNOS — CID 116689851

IUPAC3-[2-[(3-chloro-2-fluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine
SMILESNCC#Cc1ccsc1COc1cccc(Cl)c1F
InChIInChI=1S/C14H11ClFNOS/c15-11-4-1-5-12(14(11)16)18-9-13-10(3-2-7-17)6-8-19-13/h1,4-6,8H,7,9,17H2
InChIKeyTXATWIJJZAVVIT-UHFFFAOYSA-N
MW295.77 g/mol
LogP3.43
Rot. Bonds3

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

3-[2-[(3-chloro-2-fluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine (PubChem CID 116689851) has the molecular formula C14H11ClFNOS and a molecular weight of 295.77 g/mol. Its IUPAC name is 3-[2-[(3-chloro-2-fluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-[(3-chloro-2-fluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine
PubChem CID116689851
Molecular FormulaC14H11ClFNOS
Molecular Weight295.77 g/mol
Exact Mass295.02
IUPAC Name3-[2-[(3-chloro-2-fluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine
SMILESNCC#Cc1ccsc1COc1cccc(Cl)c1F
InChIInChI=1S/C14H11ClFNOS/c15-11-4-1-5-12(14(11)16)18-9-13-10(3-2-7-17)6-8-19-13/h1,4-6,8H,7,9,17H2
InChIKeyTXATWIJJZAVVIT-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-fluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine
CID 63879184
3-[2-[(3-chloro-4-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine
CID 62112289
3-[2-[(4-methylsulfanylphenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine
CID 55246355
3-[2-[(3-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine
CID 102858082
3-[2-[(2-chlorophenyl)methylsulfanylmethyl]thiophen-3-yl]prop-2-yn-1-amine
CID 103289404
3-(2-chlorothiophen-3-yl)prop-2-yn-1-amine
CID 130604994
3-[2-[(2,3-difluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60799612
3-[2-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-3-yl]prop-2-yn-1-amine
CID 66277641
3-[2-[[2-(2-hydroxyethyl)phenoxy]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 107713889
3-[5-[(2,3-difluorophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 63036793
3-[3-[(2-chlorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 79706055
3-[2-(cyclopentylmethoxymethyl)thiophen-3-yl]prop-2-yn-1-amine
CID 66322666

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-chloro-2-fluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-[(3-chloro-2-fluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine (CID 116689851) is 3-[2-[(3-chloro-2-fluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-[(3-chloro-2-fluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-[(3-chloro-2-fluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine is NCC#Cc1ccsc1COc1cccc(Cl)c1F.
What is the InChIKey of 3-[2-[(3-chloro-2-fluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine?
The InChIKey is TXATWIJJZAVVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNOS/c15-11-4-1-5-12(14(11)16)18-9-13-10(3-2-7-17)6-8-19-13/h1,4-6,8H,7,9,17H2.
What are the key properties of 3-[2-[(3-chloro-2-fluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine?
3-[2-[(3-chloro-2-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-2-fluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine is sourced from PubChem (CID 116689851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).