ethyl 2,4-dichloro-3-[(3-chloro-2-hydroxypropyl)amino]-5-fluorobenzoate

C12H13Cl3FNO3 — CID 168638936

IUPACethyl 2,4-dichloro-3-[(3-chloro-2-hydroxypropyl)amino]-5-fluorobenzoate
SMILESCCOC(=O)c1cc(F)c(Cl)c(NCC(O)CCl)c1Cl
InChIInChI=1S/C12H13Cl3FNO3/c1-2-20-12(19)7-3-8(16)10(15)11(9(7)14)17-5-6(18)4-13/h3,6,17-18H,2,4-5H2,1H3
InChIKeyJFFQKCBENOSPKN-UHFFFAOYSA-N
MW344.60 g/mol
LogP3.32
Rot. Bonds6

About ethyl 2,4-dichloro-3-[(3-chloro-2-hydroxypropyl)amino]-5-fluorobenzoate

ethyl 2,4-dichloro-3-[(3-chloro-2-hydroxypropyl)amino]-5-fluorobenzoate (PubChem CID 168638936) has the molecular formula C12H13Cl3FNO3 and a molecular weight of 344.60 g/mol. Its IUPAC name is ethyl 2,4-dichloro-3-[(3-chloro-2-hydroxypropyl)amino]-5-fluorobenzoate.

Molecular Properties

Compound Nameethyl 2,4-dichloro-3-[(3-chloro-2-hydroxypropyl)amino]-5-fluorobenzoate
PubChem CID168638936
Molecular FormulaC12H13Cl3FNO3
Molecular Weight344.60 g/mol
Exact Mass342.99
IUPAC Nameethyl 2,4-dichloro-3-[(3-chloro-2-hydroxypropyl)amino]-5-fluorobenzoate
SMILESCCOC(=O)c1cc(F)c(Cl)c(NCC(O)CCl)c1Cl
InChIInChI=1S/C12H13Cl3FNO3/c1-2-20-12(19)7-3-8(16)10(15)11(9(7)14)17-5-6(18)4-13/h3,6,17-18H,2,4-5H2,1H3
InChIKeyJFFQKCBENOSPKN-UHFFFAOYSA-N
XLogP3.32
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.60
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,3,4-trichloro-5-fluorobenzoate
CID 81445840
ethyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-methylbenzoate
CID 168636432
ethyl 4-[(3-chloro-2-hydroxypropyl)amino]benzoate
CID 168600820
ethyl 3-amino-2-chloro-5-fluorobenzoate
CID 131282121
ethyl 3-bromo-2-chloro-5-fluorobenzoate
CID 121227578
2-[(3-chloro-2-hydroxypropyl)amino]-4,5-difluorobenzoic acid
CID 168636336
4-ethoxycarbonyl-2,5-difluorobenzoic acid
CID 22961761
ethyl 2,3-difluoro-5-methylbenzoate
CID 122129684
ethyl N-[[5-chloro-2-[(3-chloro-2-hydroxypropyl)amino]-3-methoxy-6-methylbenzoyl]amino]carbamate
CID 168639486
ethyl 4,5-difluoro-2-hydroxybenzoate
CID 18452909
1-chloro-3-(2,3-dichloro-6-fluoroanilino)propan-2-ol
CID 168640690
ethyl 6-(difluoromethyl)-5-fluoro-2-iodopyridine-3-carboxylate
CID 133106006

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dichloro-3-[(3-chloro-2-hydroxypropyl)amino]-5-fluorobenzoate?
The IUPAC name of ethyl 2,4-dichloro-3-[(3-chloro-2-hydroxypropyl)amino]-5-fluorobenzoate (CID 168638936) is ethyl 2,4-dichloro-3-[(3-chloro-2-hydroxypropyl)amino]-5-fluorobenzoate.
What is the SMILES notation for ethyl 2,4-dichloro-3-[(3-chloro-2-hydroxypropyl)amino]-5-fluorobenzoate?
The canonical SMILES for ethyl 2,4-dichloro-3-[(3-chloro-2-hydroxypropyl)amino]-5-fluorobenzoate is CCOC(=O)c1cc(F)c(Cl)c(NCC(O)CCl)c1Cl.
What is the InChIKey of ethyl 2,4-dichloro-3-[(3-chloro-2-hydroxypropyl)amino]-5-fluorobenzoate?
The InChIKey is JFFQKCBENOSPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl3FNO3/c1-2-20-12(19)7-3-8(16)10(15)11(9(7)14)17-5-6(18)4-13/h3,6,17-18H,2,4-5H2,1H3.
What are the key properties of ethyl 2,4-dichloro-3-[(3-chloro-2-hydroxypropyl)amino]-5-fluorobenzoate?
ethyl 2,4-dichloro-3-[(3-chloro-2-hydroxypropyl)amino]-5-fluorobenzoate has a molecular weight of 344.60 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dichloro-3-[(3-chloro-2-hydroxypropyl)amino]-5-fluorobenzoate is sourced from PubChem (CID 168638936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).