2-(hydroxymethyl)-4-(4,4,4-trifluorobut-2-en-2-yl)benzoic acid

C12H11F3O3 — CID 170166561

IUPAC2-(hydroxymethyl)-4-(4,4,4-trifluorobut-2-en-2-yl)benzoic acid
SMILESCC(=CC(F)(F)F)c1ccc(C(=O)O)c(CO)c1
InChIInChI=1S/C12H11F3O3/c1-7(5-12(13,14)15)8-2-3-10(11(17)18)9(4-8)6-16/h2-5,16H,6H2,1H3,(H,17,18)
InChIKeyLWKDWZMFQCOJPN-UHFFFAOYSA-N
MW260.21 g/mol
LogP2.84
Rot. Bonds3

About 2-(hydroxymethyl)-4-(4,4,4-trifluorobut-2-en-2-yl)benzoic acid

2-(hydroxymethyl)-4-(4,4,4-trifluorobut-2-en-2-yl)benzoic acid (PubChem CID 170166561) has the molecular formula C12H11F3O3 and a molecular weight of 260.21 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-(4,4,4-trifluorobut-2-en-2-yl)benzoic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-(4,4,4-trifluorobut-2-en-2-yl)benzoic acid
PubChem CID170166561
Molecular FormulaC12H11F3O3
Molecular Weight260.21 g/mol
Exact Mass260.07
IUPAC Name2-(hydroxymethyl)-4-(4,4,4-trifluorobut-2-en-2-yl)benzoic acid
SMILESCC(=CC(F)(F)F)c1ccc(C(=O)O)c(CO)c1
InChIInChI=1S/C12H11F3O3/c1-7(5-12(13,14)15)8-2-3-10(11(17)18)9(4-8)6-16/h2-5,16H,6H2,1H3,(H,17,18)
InChIKeyLWKDWZMFQCOJPN-UHFFFAOYSA-N
XLogP2.84
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(chloromethyl)terephthalic acid
CID 90704685
4-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)benzoic acid
CID 175262025
CID 87085243
CID 87085243
benzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol)
CID 19102454
2-[(4-carboxyphenyl)methyl]terephthalic acid
CID 14323682
3-acetamido-4-(hydroxymethyl)benzoic acid
CID 167726938
4-hydroxy-3-(2,2,2-trifluoroethyl)benzoic acid
CID 174573834
2-heptadecylterephthalic acid
CID 19597057
4-(4-carbamoylphenoxy)-2-(hydroxymethyl)benzoic acid
CID 169219514
3-methyl-4-(2,2,2-trifluoroethyl)benzoic acid
CID 91883693
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
3,4-bis(fluoromethyl)benzoic acid
CID 67445489

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4-(4,4,4-trifluorobut-2-en-2-yl)benzoic acid?
The IUPAC name of 2-(hydroxymethyl)-4-(4,4,4-trifluorobut-2-en-2-yl)benzoic acid (CID 170166561) is 2-(hydroxymethyl)-4-(4,4,4-trifluorobut-2-en-2-yl)benzoic acid.
What is the SMILES notation for 2-(hydroxymethyl)-4-(4,4,4-trifluorobut-2-en-2-yl)benzoic acid?
The canonical SMILES for 2-(hydroxymethyl)-4-(4,4,4-trifluorobut-2-en-2-yl)benzoic acid is CC(=CC(F)(F)F)c1ccc(C(=O)O)c(CO)c1.
What is the InChIKey of 2-(hydroxymethyl)-4-(4,4,4-trifluorobut-2-en-2-yl)benzoic acid?
The InChIKey is LWKDWZMFQCOJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O3/c1-7(5-12(13,14)15)8-2-3-10(11(17)18)9(4-8)6-16/h2-5,16H,6H2,1H3,(H,17,18).
What are the key properties of 2-(hydroxymethyl)-4-(4,4,4-trifluorobut-2-en-2-yl)benzoic acid?
2-(hydroxymethyl)-4-(4,4,4-trifluorobut-2-en-2-yl)benzoic acid has a molecular weight of 260.21 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-(4,4,4-trifluorobut-2-en-2-yl)benzoic acid is sourced from PubChem (CID 170166561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).