2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetic acid

C16H13ClF3NO2 — CID 22475348

IUPAC2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetic acid
SMILESO=C(O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccc2)c1F
InChIInChI=1S/C16H13ClF3NO2/c17-12-6-7-13(15(18)11(12)8-14(22)23)21-9-16(19,20)10-4-2-1-3-5-10/h1-7,21H,8-9H2,(H,22,23)
InChIKeyXDTSGXIZNGQYKC-UHFFFAOYSA-N
MW343.73 g/mol
LogP4.31
Rot. Bonds6

About 2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetic acid

2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetic acid (PubChem CID 22475348) has the molecular formula C16H13ClF3NO2 and a molecular weight of 343.73 g/mol. Its IUPAC name is 2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetic acid
PubChem CID22475348
Molecular FormulaC16H13ClF3NO2
Molecular Weight343.73 g/mol
Exact Mass343.06
IUPAC Name2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetic acid
SMILESO=C(O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccc2)c1F
InChIInChI=1S/C16H13ClF3NO2/c17-12-6-7-13(15(18)11(12)8-14(22)23)21-9-16(19,20)10-4-2-1-3-5-10/h1-7,21H,8-9H2,(H,22,23)
InChIKeyXDTSGXIZNGQYKC-UHFFFAOYSA-N
XLogP4.31
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.73
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetic acid?
The IUPAC name of 2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetic acid (CID 22475348) is 2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetic acid?
The canonical SMILES for 2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetic acid is O=C(O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccc2)c1F.
What is the InChIKey of 2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetic acid?
The InChIKey is XDTSGXIZNGQYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3NO2/c17-12-6-7-13(15(18)11(12)8-14(22)23)21-9-16(19,20)10-4-2-1-3-5-10/h1-7,21H,8-9H2,(H,22,23).
What are the key properties of 2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetic acid?
2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetic acid has a molecular weight of 343.73 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetic acid is sourced from PubChem (CID 22475348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).