3-[4-[1-(4-chlorophenyl)-2,2,2-trifluoroethoxy]phenyl]-3-hydroxypropanoic acid

C17H14ClF3O4 — CID 123277287

IUPAC3-[4-[1-(4-chlorophenyl)-2,2,2-trifluoroethoxy]phenyl]-3-hydroxypropanoic acid
SMILESO=C(O)CC(O)c1ccc(OC(c2ccc(Cl)cc2)C(F)(F)F)cc1
InChIInChI=1S/C17H14ClF3O4/c18-12-5-1-11(2-6-12)16(17(19,20)21)25-13-7-3-10(4-8-13)14(22)9-15(23)24/h1-8,14,16,22H,9H2,(H,23,24)
InChIKeyZZUJUQKJBLMTNB-UHFFFAOYSA-N
MW374.74 g/mol
LogP4.53
Rot. Bonds6

About 3-[4-[1-(4-chlorophenyl)-2,2,2-trifluoroethoxy]phenyl]-3-hydroxypropanoic acid

3-[4-[1-(4-chlorophenyl)-2,2,2-trifluoroethoxy]phenyl]-3-hydroxypropanoic acid (PubChem CID 123277287) has the molecular formula C17H14ClF3O4 and a molecular weight of 374.74 g/mol. Its IUPAC name is 3-[4-[1-(4-chlorophenyl)-2,2,2-trifluoroethoxy]phenyl]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[4-[1-(4-chlorophenyl)-2,2,2-trifluoroethoxy]phenyl]-3-hydroxypropanoic acid
PubChem CID123277287
Molecular FormulaC17H14ClF3O4
Molecular Weight374.74 g/mol
Exact Mass374.05
IUPAC Name3-[4-[1-(4-chlorophenyl)-2,2,2-trifluoroethoxy]phenyl]-3-hydroxypropanoic acid
SMILESO=C(O)CC(O)c1ccc(OC(c2ccc(Cl)cc2)C(F)(F)F)cc1
InChIInChI=1S/C17H14ClF3O4/c18-12-5-1-11(2-6-12)16(17(19,20)21)25-13-7-3-10(4-8-13)14(22)9-15(23)24/h1-8,14,16,22H,9H2,(H,23,24)
InChIKeyZZUJUQKJBLMTNB-UHFFFAOYSA-N
XLogP4.53
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.74
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid
CID 94425342
(3R)-3-(4-fluorophenyl)-3-hydroxypropanoic acid
CID 89304540
2-[1-(4-chlorophenyl)-2,2,2-trifluoroethoxy]-2-ethylbutanoic acid
CID 70574673
3,5-diamino-4-(4-chlorophenoxy)heptanedioic acid
CID 170872869
3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoic acid
CID 62395244
3-(4-chlorophenyl)-3-hydroxy-1-phenylpropan-1-one
CID 11032650
3-(4-bromophenyl)-3-hydroxypropanoic acid
CID 11579638
5-hydroxy-3-methyl-5-[4-(trifluoromethoxy)phenyl]pentanoic acid
CID 62941484
(3R)-3-[[2-(4-chlorophenyl)acetyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 1263720
3-[(4-chlorobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 3927464
3-(4-chlorophenyl)-3-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 167840355
2-[1-(3,4-dichlorophenyl)-2,2,2-trifluoroethoxy]acetic acid
CID 102548296

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(4-chlorophenyl)-2,2,2-trifluoroethoxy]phenyl]-3-hydroxypropanoic acid?
The IUPAC name of 3-[4-[1-(4-chlorophenyl)-2,2,2-trifluoroethoxy]phenyl]-3-hydroxypropanoic acid (CID 123277287) is 3-[4-[1-(4-chlorophenyl)-2,2,2-trifluoroethoxy]phenyl]-3-hydroxypropanoic acid.
What is the SMILES notation for 3-[4-[1-(4-chlorophenyl)-2,2,2-trifluoroethoxy]phenyl]-3-hydroxypropanoic acid?
The canonical SMILES for 3-[4-[1-(4-chlorophenyl)-2,2,2-trifluoroethoxy]phenyl]-3-hydroxypropanoic acid is O=C(O)CC(O)c1ccc(OC(c2ccc(Cl)cc2)C(F)(F)F)cc1.
What is the InChIKey of 3-[4-[1-(4-chlorophenyl)-2,2,2-trifluoroethoxy]phenyl]-3-hydroxypropanoic acid?
The InChIKey is ZZUJUQKJBLMTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3O4/c18-12-5-1-11(2-6-12)16(17(19,20)21)25-13-7-3-10(4-8-13)14(22)9-15(23)24/h1-8,14,16,22H,9H2,(H,23,24).
What are the key properties of 3-[4-[1-(4-chlorophenyl)-2,2,2-trifluoroethoxy]phenyl]-3-hydroxypropanoic acid?
3-[4-[1-(4-chlorophenyl)-2,2,2-trifluoroethoxy]phenyl]-3-hydroxypropanoic acid has a molecular weight of 374.74 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(4-chlorophenyl)-2,2,2-trifluoroethoxy]phenyl]-3-hydroxypropanoic acid is sourced from PubChem (CID 123277287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).