(Z)-3-[(2-chloro-6-fluorophenyl)methyl]-4-methylpent-2-enoic acid

C13H14ClFO2 — CID 82089059

IUPAC(Z)-3-[(2-chloro-6-fluorophenyl)methyl]-4-methylpent-2-enoic acid
SMILESCC(C)/C(=C\C(=O)O)Cc1c(F)cccc1Cl
InChIInChI=1S/C13H14ClFO2/c1-8(2)9(7-13(16)17)6-10-11(14)4-3-5-12(10)15/h3-5,7-8H,6H2,1-2H3,(H,16,17)/b9-7-
InChIKeyJVWSUNBZUGNLFY-CLFYSBASSA-N
MW256.70 g/mol
LogP3.69
Rot. Bonds4

About (Z)-3-[(2-chloro-6-fluorophenyl)methyl]-4-methylpent-2-enoic acid

(Z)-3-[(2-chloro-6-fluorophenyl)methyl]-4-methylpent-2-enoic acid (PubChem CID 82089059) has the molecular formula C13H14ClFO2 and a molecular weight of 256.70 g/mol. Its IUPAC name is (Z)-3-[(2-chloro-6-fluorophenyl)methyl]-4-methylpent-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[(2-chloro-6-fluorophenyl)methyl]-4-methylpent-2-enoic acid
PubChem CID82089059
Molecular FormulaC13H14ClFO2
Molecular Weight256.70 g/mol
Exact Mass256.07
IUPAC Name(Z)-3-[(2-chloro-6-fluorophenyl)methyl]-4-methylpent-2-enoic acid
SMILESCC(C)/C(=C\C(=O)O)Cc1c(F)cccc1Cl
InChIInChI=1S/C13H14ClFO2/c1-8(2)9(7-13(16)17)6-10-11(14)4-3-5-12(10)15/h3-5,7-8H,6H2,1-2H3,(H,16,17)/b9-7-
InChIKeyJVWSUNBZUGNLFY-CLFYSBASSA-N
XLogP3.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.70
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-6-fluorophenyl)-3-hydroxybutan-2-one
CID 103451311
(2S)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid
CID 42327266
2-(2-chloro-6-fluorophenyl)-N-[(1R)-1-phenylethyl]acetamide
CID 839132
1-(2-chloro-6-fluorophenyl)-4-ethylhexan-2-one
CID 82920197
5-amino-1-(2-chloro-6-fluorophenyl)-4-methylpentan-2-one
CID 116596491
6-(2-chloro-6-fluorophenyl)-2-methylhexan-3-one
CID 64504064
4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-methylbutanoic acid
CID 81063329
2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]butanedioic acid
CID 78910306
2-(2-chloro-6-fluorophenyl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide
CID 112704720
1-(2-chloro-6-fluorophenyl)-4-(propan-2-ylamino)butan-2-one
CID 116556368
1-(2-chloro-4,5-difluorophenyl)-2-(2-chloro-6-fluorophenyl)ethanone
CID 107475686
5-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-methylpentanoic acid
CID 104682499

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(2-chloro-6-fluorophenyl)methyl]-4-methylpent-2-enoic acid?
The IUPAC name of (Z)-3-[(2-chloro-6-fluorophenyl)methyl]-4-methylpent-2-enoic acid (CID 82089059) is (Z)-3-[(2-chloro-6-fluorophenyl)methyl]-4-methylpent-2-enoic acid.
What is the SMILES notation for (Z)-3-[(2-chloro-6-fluorophenyl)methyl]-4-methylpent-2-enoic acid?
The canonical SMILES for (Z)-3-[(2-chloro-6-fluorophenyl)methyl]-4-methylpent-2-enoic acid is CC(C)/C(=C\C(=O)O)Cc1c(F)cccc1Cl.
What is the InChIKey of (Z)-3-[(2-chloro-6-fluorophenyl)methyl]-4-methylpent-2-enoic acid?
The InChIKey is JVWSUNBZUGNLFY-CLFYSBASSA-N. The full InChI is InChI=1S/C13H14ClFO2/c1-8(2)9(7-13(16)17)6-10-11(14)4-3-5-12(10)15/h3-5,7-8H,6H2,1-2H3,(H,16,17)/b9-7-.
What are the key properties of (Z)-3-[(2-chloro-6-fluorophenyl)methyl]-4-methylpent-2-enoic acid?
(Z)-3-[(2-chloro-6-fluorophenyl)methyl]-4-methylpent-2-enoic acid has a molecular weight of 256.70 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(2-chloro-6-fluorophenyl)methyl]-4-methylpent-2-enoic acid is sourced from PubChem (CID 82089059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).