2-[(2-chloro-6-fluorophenyl)methyl]-2-methylbut-3-enoic acid

C12H12ClFO2 — CID 102639801

IUPAC2-[(2-chloro-6-fluorophenyl)methyl]-2-methylbut-3-enoic acid
SMILESC=CC(C)(Cc1c(F)cccc1Cl)C(=O)O
InChIInChI=1S/C12H12ClFO2/c1-3-12(2,11(15)16)7-8-9(13)5-4-6-10(8)14/h3-6H,1,7H2,2H3,(H,15,16)
InChIKeyNCNQTWKAQBPGLV-UHFFFAOYSA-N
MW242.68 g/mol
LogP3.30
Rot. Bonds4

About 2-[(2-chloro-6-fluorophenyl)methyl]-2-methylbut-3-enoic acid

2-[(2-chloro-6-fluorophenyl)methyl]-2-methylbut-3-enoic acid (PubChem CID 102639801) has the molecular formula C12H12ClFO2 and a molecular weight of 242.68 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl]-2-methylbut-3-enoic acid.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl]-2-methylbut-3-enoic acid
PubChem CID102639801
Molecular FormulaC12H12ClFO2
Molecular Weight242.68 g/mol
Exact Mass242.05
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl]-2-methylbut-3-enoic acid
SMILESC=CC(C)(Cc1c(F)cccc1Cl)C(=O)O
InChIInChI=1S/C12H12ClFO2/c1-3-12(2,11(15)16)7-8-9(13)5-4-6-10(8)14/h3-6H,1,7H2,2H3,(H,15,16)
InChIKeyNCNQTWKAQBPGLV-UHFFFAOYSA-N
XLogP3.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.68
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(aminomethyl)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid
CID 42329945
3-amino-2-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 114899828
1-(2-chloro-6-fluorophenyl)-2-methylhex-5-en-2-ol
CID 104656406
3,3-bis[(2-chloro-6-fluorophenyl)methyl]pentane-2,4-dione
CID 1488014
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 79014780
(2S)-2-benzyl-2-methylbut-3-enoic acid
CID 93234010
methyl 3-(2-chloro-6-fluorophenyl)-2-cyano-2-methylpropanoate
CID 75366566
(2S)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid
CID 42327266
1-(2-chloro-6-fluorophenyl)-2-(2-fluorophenyl)propan-2-ol
CID 61496162
N-[2-[(2-chloro-6-fluorophenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine
CID 102641163
(2R)-3-(2-chloro-6-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 165350711
2-[(3-hydroxyphenyl)methyl]-2-methylbut-3-enoic acid
CID 102639732

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-2-methylbut-3-enoic acid?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-2-methylbut-3-enoic acid (CID 102639801) is 2-[(2-chloro-6-fluorophenyl)methyl]-2-methylbut-3-enoic acid.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl]-2-methylbut-3-enoic acid?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl]-2-methylbut-3-enoic acid is C=CC(C)(Cc1c(F)cccc1Cl)C(=O)O.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl]-2-methylbut-3-enoic acid?
The InChIKey is NCNQTWKAQBPGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFO2/c1-3-12(2,11(15)16)7-8-9(13)5-4-6-10(8)14/h3-6H,1,7H2,2H3,(H,15,16).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl]-2-methylbut-3-enoic acid?
2-[(2-chloro-6-fluorophenyl)methyl]-2-methylbut-3-enoic acid has a molecular weight of 242.68 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methyl]-2-methylbut-3-enoic acid is sourced from PubChem (CID 102639801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).