N-[(5-chlorothiophen-2-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine

C14H15ClFNOS — CID 43232130

IUPACN-[(5-chlorothiophen-2-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
SMILESCOc1ccc(C(C)NCc2ccc(Cl)s2)cc1F
InChIInChI=1S/C14H15ClFNOS/c1-9(17-8-11-4-6-14(15)19-11)10-3-5-13(18-2)12(16)7-10/h3-7,9,17H,8H2,1-2H3
InChIKeyMPVSTZFGBDCEOV-UHFFFAOYSA-N
MW299.80 g/mol
LogP4.40
Rot. Bonds5

About N-[(5-chlorothiophen-2-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine

N-[(5-chlorothiophen-2-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine (PubChem CID 43232130) has the molecular formula C14H15ClFNOS and a molecular weight of 299.80 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
PubChem CID43232130
Molecular FormulaC14H15ClFNOS
Molecular Weight299.80 g/mol
Exact Mass299.05
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
SMILESCOc1ccc(C(C)NCc2ccc(Cl)s2)cc1F
InChIInChI=1S/C14H15ClFNOS/c1-9(17-8-11-4-6-14(15)19-11)10-3-5-13(18-2)12(16)7-10/h3-7,9,17H,8H2,1-2H3
InChIKeyMPVSTZFGBDCEOV-UHFFFAOYSA-N
XLogP4.40
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine (CID 43232130) is N-[(5-chlorothiophen-2-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine is COc1ccc(C(C)NCc2ccc(Cl)s2)cc1F.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine?
The InChIKey is MPVSTZFGBDCEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNOS/c1-9(17-8-11-4-6-14(15)19-11)10-3-5-13(18-2)12(16)7-10/h3-7,9,17H,8H2,1-2H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine?
N-[(5-chlorothiophen-2-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine has a molecular weight of 299.80 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine is sourced from PubChem (CID 43232130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).