(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetic acid;methyl 2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetate

C19H16F6O6 — CID 160817658

IUPAC(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetic acid;methyl 2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)C(O)c1ccc(C(F)(F)F)cc1.O=C(O)[C@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H9F3O3.C9H7F3O3/c1-16-9(15)8(14)6-2-4-7(5-3-6)10(11,12)13;10-9(11,12)6-3-1-5(2-4-6)7(13)8(14)15/h2-5,8,14H,1H3;1-4,7,13H,(H,14,15)/t;7-/m.1/s1
InChIKeySFCOYXPQOLVBAG-HMZWWLAASA-N
MW454.32 g/mol
LogP3.74
Rot. Bonds4

About (2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetic acid;methyl 2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetate

(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetic acid;methyl 2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetate (PubChem CID 160817658) has the molecular formula C19H16F6O6 and a molecular weight of 454.32 g/mol. Its IUPAC name is (2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetic acid;methyl 2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Name(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetic acid;methyl 2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetate
PubChem CID160817658
Molecular FormulaC19H16F6O6
Molecular Weight454.32 g/mol
Exact Mass454.09
IUPAC Name(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetic acid;methyl 2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)C(O)c1ccc(C(F)(F)F)cc1.O=C(O)[C@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H9F3O3.C9H7F3O3/c1-16-9(15)8(14)6-2-4-7(5-3-6)10(11,12)13;10-9(11,12)6-3-1-5(2-4-6)7(13)8(14)15/h2-5,8,14H,1H3;1-4,7,13H,(H,14,15)/t;7-/m.1/s1
InChIKeySFCOYXPQOLVBAG-HMZWWLAASA-N
XLogP3.74
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.32
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(4-fluorophenyl)-2-hydroxyacetic acid;methyl 2-(4-fluorophenyl)-2-hydroxyacetate
CID 161223884
2-(4-tert-butylphenyl)-2-hydroxyacetic acid
CID 20532744
(2S)-2-methoxy-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 97052451
methyl (2S)-2-amino-2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetate
CID 171211560
methyl 2-amino-3-[4-(trifluoromethyl)phenyl]butanoate
CID 90894430
methyl (2R)-2-hydroxy-2-(4-phenylphenyl)acetate
CID 54430210
methyl 2-[3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxyacetate
CID 117108717
2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl chloride
CID 57421218
(2R)-2-(methylamino)-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 93280035
2-(methylamino)-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 43753723
methyl 2-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydroxyacetate
CID 117424988
methyl 2-hydroxy-2-[4-(1-methoxyethyl)phenyl]acetate
CID 117321838

Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetic acid;methyl 2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of (2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetic acid;methyl 2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetate (CID 160817658) is (2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetic acid;methyl 2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for (2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetic acid;methyl 2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for (2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetic acid;methyl 2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetate is COC(=O)C(O)c1ccc(C(F)(F)F)cc1.O=C(O)[C@H](O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetic acid;methyl 2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetate?
The InChIKey is SFCOYXPQOLVBAG-HMZWWLAASA-N. The full InChI is InChI=1S/C10H9F3O3.C9H7F3O3/c1-16-9(15)8(14)6-2-4-7(5-3-6)10(11,12)13;10-9(11,12)6-3-1-5(2-4-6)7(13)8(14)15/h2-5,8,14H,1H3;1-4,7,13H,(H,14,15)/t;7-/m.1/s1.
What are the key properties of (2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetic acid;methyl 2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetate?
(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetic acid;methyl 2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetate has a molecular weight of 454.32 g/mol, XLogP of 3.74, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetic acid;methyl 2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 160817658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).