(2-chloro-4-fluorophenyl) butanoate

C10H10ClFO2 — CID 151885359

IUPAC(2-chloro-4-fluorophenyl) butanoate
SMILESCCCC(=O)Oc1ccc(F)cc1Cl
InChIInChI=1S/C10H10ClFO2/c1-2-3-10(13)14-9-5-4-7(12)6-8(9)11/h4-6H,2-3H2,1H3
InChIKeySPOWFPRXGUBDOI-UHFFFAOYSA-N
MW216.64 g/mol
LogP3.18
Rot. Bonds3

About (2-chloro-4-fluorophenyl) butanoate

(2-chloro-4-fluorophenyl) butanoate (PubChem CID 151885359) has the molecular formula C10H10ClFO2 and a molecular weight of 216.64 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl) butanoate.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl) butanoate
PubChem CID151885359
Molecular FormulaC10H10ClFO2
Molecular Weight216.64 g/mol
Exact Mass216.04
IUPAC Name(2-chloro-4-fluorophenyl) butanoate
SMILESCCCC(=O)Oc1ccc(F)cc1Cl
InChIInChI=1S/C10H10ClFO2/c1-2-3-10(13)14-9-5-4-7(12)6-8(9)11/h4-6H,2-3H2,1H3
InChIKeySPOWFPRXGUBDOI-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.64
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-4-fluorophenyl) butanoate
CID 537734
(2-chloro-4-fluorophenyl) propaneperoxoate
CID 174423371
(4-fluoro-2-nonanoyloxyphenyl) nonanoate
CID 142724563
[2-fluoro-4-(4-fluorophenyl)phenyl] butanoate;[2-fluoro-4-(4-fluorophenyl)phenyl] propanoate
CID 23174129
naphthalen-1-yl 2-(2-chloro-4-fluorophenoxy)acetate
CID 18226934
1-[2-(2-chloro-4-fluorophenoxy)phenyl]propan-1-one
CID 112677592
(2,4-difluorophenyl) propanoate
CID 18525986
bis(2,4-dichlorophenyl) pentanedioate
CID 91739168
3-(2-chloro-4-fluorophenoxy)propanoic acid
CID 16778332
2-(2-chloro-4-fluorophenoxy)-N-propylacetamide
CID 60624592
(2-chlorophenyl) 3-(3-fluorophenyl)propanoate
CID 78829873
2-(2-chloro-4-fluorophenoxy)-1-pyrimidin-5-ylbutan-1-one
CID 86153931

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl) butanoate?
The IUPAC name of (2-chloro-4-fluorophenyl) butanoate (CID 151885359) is (2-chloro-4-fluorophenyl) butanoate.
What is the SMILES notation for (2-chloro-4-fluorophenyl) butanoate?
The canonical SMILES for (2-chloro-4-fluorophenyl) butanoate is CCCC(=O)Oc1ccc(F)cc1Cl.
What is the InChIKey of (2-chloro-4-fluorophenyl) butanoate?
The InChIKey is SPOWFPRXGUBDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFO2/c1-2-3-10(13)14-9-5-4-7(12)6-8(9)11/h4-6H,2-3H2,1H3.
What are the key properties of (2-chloro-4-fluorophenyl) butanoate?
(2-chloro-4-fluorophenyl) butanoate has a molecular weight of 216.64 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl) butanoate is sourced from PubChem (CID 151885359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).