(2S)-2-[4-(difluoromethoxy)phenyl]-3-methylbutanoic acid

C12H14F2O3 — CID 13118566

IUPAC(2S)-2-[4-(difluoromethoxy)phenyl]-3-methylbutanoic acid
SMILESCC(C)[C@H](C(=O)O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C12H14F2O3/c1-7(2)10(11(15)16)8-3-5-9(6-4-8)17-12(13)14/h3-7,10,12H,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyZRYXMBWYACLLRH-JTQLQIEISA-N
MW244.24 g/mol
LogP3.11
Rot. Bonds5

About (2S)-2-[4-(difluoromethoxy)phenyl]-3-methylbutanoic acid

(2S)-2-[4-(difluoromethoxy)phenyl]-3-methylbutanoic acid (PubChem CID 13118566) has the molecular formula C12H14F2O3 and a molecular weight of 244.24 g/mol. Its IUPAC name is (2S)-2-[4-(difluoromethoxy)phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(difluoromethoxy)phenyl]-3-methylbutanoic acid
PubChem CID13118566
Molecular FormulaC12H14F2O3
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name(2S)-2-[4-(difluoromethoxy)phenyl]-3-methylbutanoic acid
SMILESCC(C)[C@H](C(=O)O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C12H14F2O3/c1-7(2)10(11(15)16)8-3-5-9(6-4-8)17-12(13)14/h3-7,10,12H,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyZRYXMBWYACLLRH-JTQLQIEISA-N
XLogP3.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(2,2-difluoroethoxy)phenyl]-3-methylbutanoic acid
CID 57255635
(2S,3R)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-methylpropanoic acid
CID 94426491
(2R)-2-(4-fluorophenyl)-3-methylbutanoic acid
CID 10888841
3-[4-(difluoromethoxy)phenyl]-2-fluoro-3-hydroxypropanoic acid
CID 79366363
(2R)-3-methyl-2-phenylbutanoic acid
CID 7290444
3-[1-[4-(difluoromethoxy)phenyl]ethyl-methylamino]-2-methylpropanoic acid
CID 65066943
azane;(2R)-2-(4-chlorophenyl)-3-methylbutanoic acid
CID 70402898
2-[4-(difluoromethoxy)phenyl]acetic acid
CID 2774127
2-[1-[4-(difluoromethoxy)phenyl]ethyl-propan-2-ylamino]acetic acid
CID 65056837
methyl (2R)-2-amino-2-[4-(difluoromethoxy)phenyl]acetate
CID 93311120
(1S,2R)-2-amino-1-[4-(difluoromethoxy)phenyl]propan-1-ol
CID 28743825
3-methyl-2-[4-(2-methylpropyl)phenyl]butanoic acid
CID 45117186

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(difluoromethoxy)phenyl]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[4-(difluoromethoxy)phenyl]-3-methylbutanoic acid (CID 13118566) is (2S)-2-[4-(difluoromethoxy)phenyl]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[4-(difluoromethoxy)phenyl]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[4-(difluoromethoxy)phenyl]-3-methylbutanoic acid is CC(C)[C@H](C(=O)O)c1ccc(OC(F)F)cc1.
What is the InChIKey of (2S)-2-[4-(difluoromethoxy)phenyl]-3-methylbutanoic acid?
The InChIKey is ZRYXMBWYACLLRH-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14F2O3/c1-7(2)10(11(15)16)8-3-5-9(6-4-8)17-12(13)14/h3-7,10,12H,1-2H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-[4-(difluoromethoxy)phenyl]-3-methylbutanoic acid?
(2S)-2-[4-(difluoromethoxy)phenyl]-3-methylbutanoic acid has a molecular weight of 244.24 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(difluoromethoxy)phenyl]-3-methylbutanoic acid is sourced from PubChem (CID 13118566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).