methyl 4-(2-chloro-4-fluoroanilino)butanoate

C11H13ClFNO2 — CID 43377980

IUPACmethyl 4-(2-chloro-4-fluoroanilino)butanoate
SMILESCOC(=O)CCCNc1ccc(F)cc1Cl
InChIInChI=1S/C11H13ClFNO2/c1-16-11(15)3-2-6-14-10-5-4-8(13)7-9(10)12/h4-5,7,14H,2-3,6H2,1H3
InChIKeyZGACLNSLPPABRG-UHFFFAOYSA-N
MW245.68 g/mol
LogP2.84
Rot. Bonds5

About methyl 4-(2-chloro-4-fluoroanilino)butanoate

methyl 4-(2-chloro-4-fluoroanilino)butanoate (PubChem CID 43377980) has the molecular formula C11H13ClFNO2 and a molecular weight of 245.68 g/mol. Its IUPAC name is methyl 4-(2-chloro-4-fluoroanilino)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-chloro-4-fluoroanilino)butanoate
PubChem CID43377980
Molecular FormulaC11H13ClFNO2
Molecular Weight245.68 g/mol
Exact Mass245.06
IUPAC Namemethyl 4-(2-chloro-4-fluoroanilino)butanoate
SMILESCOC(=O)CCCNc1ccc(F)cc1Cl
InChIInChI=1S/C11H13ClFNO2/c1-16-11(15)3-2-6-14-10-5-4-8(13)7-9(10)12/h4-5,7,14H,2-3,6H2,1H3
InChIKeyZGACLNSLPPABRG-UHFFFAOYSA-N
XLogP2.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.68
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2,4-difluoroanilino)butanoate
CID 43377916
methyl 4-(2-chloro-4-methoxyanilino)butanoate
CID 115233297
4-(2-chloro-4-fluoroanilino)butanoic acid
CID 18072403
methyl 4-(2,5-difluoroanilino)butanoate
CID 43377845
methyl 4-(2-cyano-4-fluoroanilino)butanoate
CID 82015683
methyl 4-[(2-chloro-4-fluorophenyl)methylamino]butanoate
CID 83321645
methyl 6-(2,5-difluoroanilino)hexanoate
CID 82538918
4-(2-chloro-4-fluoroanilino)-N'-hydroxybutanimidamide
CID 77028777
methyl 4-[4-chloro-2-(trifluoromethyl)anilino]butanoate
CID 43377855
2-chloro-N-(3-ethoxypropyl)-4-fluoroaniline
CID 65175214
3-(2-chloro-4-fluoroanilino)-N-propan-2-ylpropanamide
CID 62623790
methyl 4-(2-fluoroanilino)butanoate
CID 43377911

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-4-fluoroanilino)butanoate?
The IUPAC name of methyl 4-(2-chloro-4-fluoroanilino)butanoate (CID 43377980) is methyl 4-(2-chloro-4-fluoroanilino)butanoate.
What is the SMILES notation for methyl 4-(2-chloro-4-fluoroanilino)butanoate?
The canonical SMILES for methyl 4-(2-chloro-4-fluoroanilino)butanoate is COC(=O)CCCNc1ccc(F)cc1Cl.
What is the InChIKey of methyl 4-(2-chloro-4-fluoroanilino)butanoate?
The InChIKey is ZGACLNSLPPABRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO2/c1-16-11(15)3-2-6-14-10-5-4-8(13)7-9(10)12/h4-5,7,14H,2-3,6H2,1H3.
What are the key properties of methyl 4-(2-chloro-4-fluoroanilino)butanoate?
methyl 4-(2-chloro-4-fluoroanilino)butanoate has a molecular weight of 245.68 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chloro-4-fluoroanilino)butanoate is sourced from PubChem (CID 43377980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).