2-[5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]thiophen-2-yl]acetic acid

C14H13ClFNO2S — CID 82894736

IUPAC2-[5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(CNCc2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C14H13ClFNO2S/c15-12-5-9(1-4-13(12)16)7-17-8-11-3-2-10(20-11)6-14(18)19/h1-5,17H,6-8H2,(H,18,19)
InChIKeyKNISJTJBACGTSR-UHFFFAOYSA-N
MW313.78 g/mol
LogP3.46
Rot. Bonds6

About 2-[5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]thiophen-2-yl]acetic acid

2-[5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]thiophen-2-yl]acetic acid (PubChem CID 82894736) has the molecular formula C14H13ClFNO2S and a molecular weight of 313.78 g/mol. Its IUPAC name is 2-[5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]thiophen-2-yl]acetic acid
PubChem CID82894736
Molecular FormulaC14H13ClFNO2S
Molecular Weight313.78 g/mol
Exact Mass313.03
IUPAC Name2-[5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(CNCc2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C14H13ClFNO2S/c15-12-5-9(1-4-13(12)16)7-17-8-11-3-2-10(20-11)6-14(18)19/h1-5,17H,6-8H2,(H,18,19)
InChIKeyKNISJTJBACGTSR-UHFFFAOYSA-N
XLogP3.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]thiophen-2-yl]acetic acid (CID 82894736) is 2-[5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]thiophen-2-yl]acetic acid is O=C(O)Cc1ccc(CNCc2ccc(F)c(Cl)c2)s1.
What is the InChIKey of 2-[5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]thiophen-2-yl]acetic acid?
The InChIKey is KNISJTJBACGTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO2S/c15-12-5-9(1-4-13(12)16)7-17-8-11-3-2-10(20-11)6-14(18)19/h1-5,17H,6-8H2,(H,18,19).
What are the key properties of 2-[5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]thiophen-2-yl]acetic acid?
2-[5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]thiophen-2-yl]acetic acid has a molecular weight of 313.78 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 82894736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).