ethyl 6-chloro-2-fluoro-3-[(2-methylpropanoylamino)methyl]benzoate

C14H17ClFNO3 — CID 86692264

IUPACethyl 6-chloro-2-fluoro-3-[(2-methylpropanoylamino)methyl]benzoate
SMILESCCOC(=O)c1c(Cl)ccc(CNC(=O)C(C)C)c1F
InChIInChI=1S/C14H17ClFNO3/c1-4-20-14(19)11-10(15)6-5-9(12(11)16)7-17-13(18)8(2)3/h5-6,8H,4,7H2,1-3H3,(H,17,18)
InChIKeyIVSUMZFBQMQNKB-UHFFFAOYSA-N
MW301.75 g/mol
LogP2.93
Rot. Bonds5

About ethyl 6-chloro-2-fluoro-3-[(2-methylpropanoylamino)methyl]benzoate

ethyl 6-chloro-2-fluoro-3-[(2-methylpropanoylamino)methyl]benzoate (PubChem CID 86692264) has the molecular formula C14H17ClFNO3 and a molecular weight of 301.75 g/mol. Its IUPAC name is ethyl 6-chloro-2-fluoro-3-[(2-methylpropanoylamino)methyl]benzoate.

Molecular Properties

Compound Nameethyl 6-chloro-2-fluoro-3-[(2-methylpropanoylamino)methyl]benzoate
PubChem CID86692264
Molecular FormulaC14H17ClFNO3
Molecular Weight301.75 g/mol
Exact Mass301.09
IUPAC Nameethyl 6-chloro-2-fluoro-3-[(2-methylpropanoylamino)methyl]benzoate
SMILESCCOC(=O)c1c(Cl)ccc(CNC(=O)C(C)C)c1F
InChIInChI=1S/C14H17ClFNO3/c1-4-20-14(19)11-10(15)6-5-9(12(11)16)7-17-13(18)8(2)3/h5-6,8H,4,7H2,1-3H3,(H,17,18)
InChIKeyIVSUMZFBQMQNKB-UHFFFAOYSA-N
XLogP2.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-carbamimidoyl-4-chloro-2-fluorophenyl)methyl]-2-methylpropanamide
CID 129091550
N-[(3-carbamimidoyl-4-chloro-2-fluorophenyl)methyl]-2-methylpropanamide;hydrochloride
CID 135319921
ethyl 6-chloro-2-fluoro-3-methylsulfanylbenzoate
CID 164894969
ethyl 3-amino-6-chloro-2-fluorobenzoate
CID 59418461
ethyl 6-chloro-3-fluoro-2-methylbenzoate
CID 130921289
ethyl 4-chloro-2-propan-2-ylpyridine-3-carboxylate
CID 59589379
ethyl 3-(bromomethyl)-2,6-difluorobenzoate
CID 171016702
ethyl 3,6-dichloro-2-hydroxybenzoate
CID 130788208
(2S)-2-amino-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide
CID 130299690
ethyl 5-[(2-methylpropanoylamino)methyl]furan-2-carboxylate
CID 71976282
ethyl 2,6-dichloro-3-methylbenzoate
CID 130783153
ethyl 4-(2,5-dichlorophenyl)-2,3,5,6-tetrafluorobenzoate
CID 119005529

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-2-fluoro-3-[(2-methylpropanoylamino)methyl]benzoate?
The IUPAC name of ethyl 6-chloro-2-fluoro-3-[(2-methylpropanoylamino)methyl]benzoate (CID 86692264) is ethyl 6-chloro-2-fluoro-3-[(2-methylpropanoylamino)methyl]benzoate.
What is the SMILES notation for ethyl 6-chloro-2-fluoro-3-[(2-methylpropanoylamino)methyl]benzoate?
The canonical SMILES for ethyl 6-chloro-2-fluoro-3-[(2-methylpropanoylamino)methyl]benzoate is CCOC(=O)c1c(Cl)ccc(CNC(=O)C(C)C)c1F.
What is the InChIKey of ethyl 6-chloro-2-fluoro-3-[(2-methylpropanoylamino)methyl]benzoate?
The InChIKey is IVSUMZFBQMQNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO3/c1-4-20-14(19)11-10(15)6-5-9(12(11)16)7-17-13(18)8(2)3/h5-6,8H,4,7H2,1-3H3,(H,17,18).
What are the key properties of ethyl 6-chloro-2-fluoro-3-[(2-methylpropanoylamino)methyl]benzoate?
ethyl 6-chloro-2-fluoro-3-[(2-methylpropanoylamino)methyl]benzoate has a molecular weight of 301.75 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-2-fluoro-3-[(2-methylpropanoylamino)methyl]benzoate is sourced from PubChem (CID 86692264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).