[4-[(4-chloro-3-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methanamine

C13H13ClFNOS — CID 82727142

IUPAC[4-[(4-chloro-3-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methanamine
SMILESCc1sc(CN)cc1COc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H13ClFNOS/c1-8-9(4-11(6-16)18-8)7-17-10-2-3-12(14)13(15)5-10/h2-5H,6-7,16H2,1H3
InChIKeyCPBWLZWBKNKQKH-UHFFFAOYSA-N
MW285.77 g/mol
LogP3.89
Rot. Bonds4

About [4-[(4-chloro-3-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methanamine

[4-[(4-chloro-3-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methanamine (PubChem CID 82727142) has the molecular formula C13H13ClFNOS and a molecular weight of 285.77 g/mol. Its IUPAC name is [4-[(4-chloro-3-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methanamine.

Molecular Properties

Compound Name[4-[(4-chloro-3-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methanamine
PubChem CID82727142
Molecular FormulaC13H13ClFNOS
Molecular Weight285.77 g/mol
Exact Mass285.04
IUPAC Name[4-[(4-chloro-3-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methanamine
SMILESCc1sc(CN)cc1COc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H13ClFNOS/c1-8-9(4-11(6-16)18-8)7-17-10-2-3-12(14)13(15)5-10/h2-5H,6-7,16H2,1H3
InChIKeyCPBWLZWBKNKQKH-UHFFFAOYSA-N
XLogP3.89
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(3,4-dichlorophenoxy)methyl]-5-methylthiophen-2-yl]methanamine
CID 80734356
[4-[(3-chlorophenoxy)methyl]-5-methylthiophen-2-yl]methanamine
CID 80729482
[5-methyl-4-[(4-methylsulfanylphenoxy)methyl]thiophen-2-yl]methanamine
CID 80733329
[4-[(2,4-dichlorophenoxy)methyl]-5-methylthiophen-2-yl]methanamine
CID 80728704
[4-[(6-bromonaphthalen-2-yl)oxymethyl]-5-methylthiophen-2-yl]methanamine
CID 80723273
[4-[(3-ethylphenoxy)methyl]-5-methylthiophen-2-yl]methanamine
CID 80729897
5-chloro-2-[(4-chloro-3-fluorophenoxy)methyl]aniline
CID 82716394
4-[(4-chloro-3-fluorophenoxy)methyl]-3-methylbenzonitrile
CID 114481658
1-[5-[(4-chloro-3-fluorophenoxy)methyl]thiophen-2-yl]-N-methylmethanamine
CID 107559178
[4-[(2-methoxyphenoxy)methyl]-5-methylthiophen-2-yl]methanamine
CID 80729570
[6-[(4-chloro-3-fluorophenoxy)methyl]-2-pyridinyl]methanamine
CID 106908576
N-[[4-[(3-fluoro-4-methylphenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine
CID 107170865

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chloro-3-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methanamine?
The IUPAC name of [4-[(4-chloro-3-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methanamine (CID 82727142) is [4-[(4-chloro-3-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methanamine.
What is the SMILES notation for [4-[(4-chloro-3-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methanamine?
The canonical SMILES for [4-[(4-chloro-3-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methanamine is Cc1sc(CN)cc1COc1ccc(Cl)c(F)c1.
What is the InChIKey of [4-[(4-chloro-3-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methanamine?
The InChIKey is CPBWLZWBKNKQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNOS/c1-8-9(4-11(6-16)18-8)7-17-10-2-3-12(14)13(15)5-10/h2-5H,6-7,16H2,1H3.
What are the key properties of [4-[(4-chloro-3-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methanamine?
[4-[(4-chloro-3-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methanamine has a molecular weight of 285.77 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chloro-3-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methanamine is sourced from PubChem (CID 82727142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).