2-chloro-3-cyano-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid

C11H7ClF3NO3 — CID 118479174

IUPAC2-chloro-3-cyano-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid
SMILESC[C@@H](Oc1ccc(C#N)c(Cl)c1C(=O)O)C(F)(F)F
InChIInChI=1S/C11H7ClF3NO3/c1-5(11(13,14)15)19-7-3-2-6(4-16)9(12)8(7)10(17)18/h2-3,5H,1H3,(H,17,18)/t5-/m1/s1
InChIKeyJSHOBYTWXVURBY-RXMQYKEDSA-N
MW293.63 g/mol
LogP3.24
Rot. Bonds3

About 2-chloro-3-cyano-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid

2-chloro-3-cyano-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid (PubChem CID 118479174) has the molecular formula C11H7ClF3NO3 and a molecular weight of 293.63 g/mol. Its IUPAC name is 2-chloro-3-cyano-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name2-chloro-3-cyano-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid
PubChem CID118479174
Molecular FormulaC11H7ClF3NO3
Molecular Weight293.63 g/mol
Exact Mass293.01
IUPAC Name2-chloro-3-cyano-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid
SMILESC[C@@H](Oc1ccc(C#N)c(Cl)c1C(=O)O)C(F)(F)F
InChIInChI=1S/C11H7ClF3NO3/c1-5(11(13,14)15)19-7-3-2-6(4-16)9(12)8(7)10(17)18/h2-3,5H,1H3,(H,17,18)/t5-/m1/s1
InChIKeyJSHOBYTWXVURBY-RXMQYKEDSA-N
XLogP3.24
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.63
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-3-[3-(3,5-difluorophenyl)azetidine-1-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
CID 121318497
3-acetyl-2-chloro-4-(difluoromethoxy)benzonitrile
CID 171001218
2-chloro-3-[3-(5-methyl-3-pyridinyl)azetidine-1-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
CID 121318682
2-chloro-3-[1-(4-fluorophenyl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
CID 118479094
2-chloro-3-[1-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
CID 118479233
3-chloro-4-[1-[3-cyano-2-methoxy-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]azetidin-3-yl]-2-fluorobenzonitrile
CID 121318507
3-[3-(4-chlorophenyl)azetidine-1-carbonyl]-2-methoxy-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
CID 121318505
2-chloro-3-[2-(3-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
CID 118479255
2-chloro-3-[1-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
CID 123814122
6-amino-2-chloro-3-cyanobenzoic acid
CID 171018725
2-amino-3-cyano-6-(difluoromethoxy)benzoic acid
CID 171022351
2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid
CID 69287496

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-cyano-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid?
The IUPAC name of 2-chloro-3-cyano-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid (CID 118479174) is 2-chloro-3-cyano-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid.
What is the SMILES notation for 2-chloro-3-cyano-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid?
The canonical SMILES for 2-chloro-3-cyano-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid is C[C@@H](Oc1ccc(C#N)c(Cl)c1C(=O)O)C(F)(F)F.
What is the InChIKey of 2-chloro-3-cyano-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid?
The InChIKey is JSHOBYTWXVURBY-RXMQYKEDSA-N. The full InChI is InChI=1S/C11H7ClF3NO3/c1-5(11(13,14)15)19-7-3-2-6(4-16)9(12)8(7)10(17)18/h2-3,5H,1H3,(H,17,18)/t5-/m1/s1.
What are the key properties of 2-chloro-3-cyano-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid?
2-chloro-3-cyano-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid has a molecular weight of 293.63 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-cyano-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid is sourced from PubChem (CID 118479174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).