2-[(2-chloro-5-fluorophenyl)methyl]-3-(2-fluorophenyl)propanoic acid

C16H13ClF2O2 — CID 102616907

IUPAC2-[(2-chloro-5-fluorophenyl)methyl]-3-(2-fluorophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccccc1F)Cc1cc(F)ccc1Cl
InChIInChI=1S/C16H13ClF2O2/c17-14-6-5-13(18)9-11(14)8-12(16(20)21)7-10-3-1-2-4-15(10)19/h1-6,9,12H,7-8H2,(H,20,21)
InChIKeyKNNCEQQQWYXFRC-UHFFFAOYSA-N
MW310.73 g/mol
LogP4.10
Rot. Bonds5

About 2-[(2-chloro-5-fluorophenyl)methyl]-3-(2-fluorophenyl)propanoic acid

2-[(2-chloro-5-fluorophenyl)methyl]-3-(2-fluorophenyl)propanoic acid (PubChem CID 102616907) has the molecular formula C16H13ClF2O2 and a molecular weight of 310.73 g/mol. Its IUPAC name is 2-[(2-chloro-5-fluorophenyl)methyl]-3-(2-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-5-fluorophenyl)methyl]-3-(2-fluorophenyl)propanoic acid
PubChem CID102616907
Molecular FormulaC16H13ClF2O2
Molecular Weight310.73 g/mol
Exact Mass310.06
IUPAC Name2-[(2-chloro-5-fluorophenyl)methyl]-3-(2-fluorophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccccc1F)Cc1cc(F)ccc1Cl
InChIInChI=1S/C16H13ClF2O2/c17-14-6-5-13(18)9-11(14)8-12(16(20)21)7-10-3-1-2-4-15(10)19/h1-6,9,12H,7-8H2,(H,20,21)
InChIKeyKNNCEQQQWYXFRC-UHFFFAOYSA-N
XLogP4.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.73
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(2-fluorophenyl)methyl]-3-sulfanylpropanoic acid
CID 15673449
(2R)-2-(aminomethyl)-3-(2-fluorophenyl)propanoic acid
CID 42329482
(2R)-2-[(2,4-difluorophenyl)methyl]butanoic acid
CID 94371784
2-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)propanoic acid
CID 60793481
2-[(2-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)propanoic acid
CID 60794085
2-[(2-bromo-5-fluorophenyl)methyl]-3-(2-methylphenyl)propanoic acid
CID 60793090
2-[(2-fluorophenyl)methyl]-5-hydroxypentanoic acid
CID 79419065
2-[(2-fluorophenyl)methyl]-5-methylhexanoic acid
CID 60793786
2-[(4-chlorophenyl)methyl]-3-(2,5-dichlorophenyl)propanoic acid
CID 65316701
2-[(2-fluorophenyl)methyl]-5-methylhex-5-enoic acid
CID 114473256
2-[(2-fluorophenyl)methyl]-3-thiophen-2-ylpropanoic acid
CID 60794221
2-[(2,4-difluorophenyl)methyl]-3-hydroxypropanoic acid
CID 23022300

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-fluorophenyl)methyl]-3-(2-fluorophenyl)propanoic acid?
The IUPAC name of 2-[(2-chloro-5-fluorophenyl)methyl]-3-(2-fluorophenyl)propanoic acid (CID 102616907) is 2-[(2-chloro-5-fluorophenyl)methyl]-3-(2-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-[(2-chloro-5-fluorophenyl)methyl]-3-(2-fluorophenyl)propanoic acid?
The canonical SMILES for 2-[(2-chloro-5-fluorophenyl)methyl]-3-(2-fluorophenyl)propanoic acid is O=C(O)C(Cc1ccccc1F)Cc1cc(F)ccc1Cl.
What is the InChIKey of 2-[(2-chloro-5-fluorophenyl)methyl]-3-(2-fluorophenyl)propanoic acid?
The InChIKey is KNNCEQQQWYXFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF2O2/c17-14-6-5-13(18)9-11(14)8-12(16(20)21)7-10-3-1-2-4-15(10)19/h1-6,9,12H,7-8H2,(H,20,21).
What are the key properties of 2-[(2-chloro-5-fluorophenyl)methyl]-3-(2-fluorophenyl)propanoic acid?
2-[(2-chloro-5-fluorophenyl)methyl]-3-(2-fluorophenyl)propanoic acid has a molecular weight of 310.73 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-fluorophenyl)methyl]-3-(2-fluorophenyl)propanoic acid is sourced from PubChem (CID 102616907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).