methyl 5-[(3-chloro-2-methylbenzoyl)amino]-3,3-difluoropentanoate

C14H16ClF2NO3 — CID 167852070

IUPACmethyl 5-[(3-chloro-2-methylbenzoyl)amino]-3,3-difluoropentanoate
SMILESCOC(=O)CC(F)(F)CCNC(=O)c1cccc(Cl)c1C
InChIInChI=1S/C14H16ClF2NO3/c1-9-10(4-3-5-11(9)15)13(20)18-7-6-14(16,17)8-12(19)21-2/h3-5H,6-8H2,1-2H3,(H,18,20)
InChIKeyBQXCJXXQLZDTML-UHFFFAOYSA-N
MW319.74 g/mol
LogP2.97
Rot. Bonds6

About methyl 5-[(3-chloro-2-methylbenzoyl)amino]-3,3-difluoropentanoate

methyl 5-[(3-chloro-2-methylbenzoyl)amino]-3,3-difluoropentanoate (PubChem CID 167852070) has the molecular formula C14H16ClF2NO3 and a molecular weight of 319.74 g/mol. Its IUPAC name is methyl 5-[(3-chloro-2-methylbenzoyl)amino]-3,3-difluoropentanoate.

Molecular Properties

Compound Namemethyl 5-[(3-chloro-2-methylbenzoyl)amino]-3,3-difluoropentanoate
PubChem CID167852070
Molecular FormulaC14H16ClF2NO3
Molecular Weight319.74 g/mol
Exact Mass319.08
IUPAC Namemethyl 5-[(3-chloro-2-methylbenzoyl)amino]-3,3-difluoropentanoate
SMILESCOC(=O)CC(F)(F)CCNC(=O)c1cccc(Cl)c1C
InChIInChI=1S/C14H16ClF2NO3/c1-9-10(4-3-5-11(9)15)13(20)18-7-6-14(16,17)8-12(19)21-2/h3-5H,6-8H2,1-2H3,(H,18,20)
InChIKeyBQXCJXXQLZDTML-UHFFFAOYSA-N
XLogP2.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.74
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 107100281
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3-chloro-N-(4-iodobutyl)-2-methylbenzamide
CID 107100317
3-chloro-N-methoxy-2-methylbenzamide
CID 107097630
methyl 2-[(2-chloro-6-fluorobenzoyl)amino]acetate
CID 43423009
2-[[(3-chloro-2-methylbenzoyl)amino]methyl]-3-methylbutanoic acid
CID 107095969
3-chloro-2-methyl-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 107098145
N-(3,3-dimethylbutyl)-3-hydroxy-2-methylbenzamide
CID 115868349
3-chloro-N-[(3-hydroxyazetidin-3-yl)methyl]-2-methylbenzamide
CID 114189517
methyl 2-[[2-[(2-chlorobenzoyl)amino]acetyl]amino]acetate
CID 27682431
methyl 2-[4-[(3-chloro-2-methylbenzoyl)amino]pyrazol-1-yl]acetate
CID 99843425
N-[[4-(bromomethyl)phenyl]methyl]-3-chloro-2-methylbenzamide
CID 107233695

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3-chloro-2-methylbenzoyl)amino]-3,3-difluoropentanoate?
The IUPAC name of methyl 5-[(3-chloro-2-methylbenzoyl)amino]-3,3-difluoropentanoate (CID 167852070) is methyl 5-[(3-chloro-2-methylbenzoyl)amino]-3,3-difluoropentanoate.
What is the SMILES notation for methyl 5-[(3-chloro-2-methylbenzoyl)amino]-3,3-difluoropentanoate?
The canonical SMILES for methyl 5-[(3-chloro-2-methylbenzoyl)amino]-3,3-difluoropentanoate is COC(=O)CC(F)(F)CCNC(=O)c1cccc(Cl)c1C.
What is the InChIKey of methyl 5-[(3-chloro-2-methylbenzoyl)amino]-3,3-difluoropentanoate?
The InChIKey is BQXCJXXQLZDTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF2NO3/c1-9-10(4-3-5-11(9)15)13(20)18-7-6-14(16,17)8-12(19)21-2/h3-5H,6-8H2,1-2H3,(H,18,20).
What are the key properties of methyl 5-[(3-chloro-2-methylbenzoyl)amino]-3,3-difluoropentanoate?
methyl 5-[(3-chloro-2-methylbenzoyl)amino]-3,3-difluoropentanoate has a molecular weight of 319.74 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3-chloro-2-methylbenzoyl)amino]-3,3-difluoropentanoate is sourced from PubChem (CID 167852070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).