methyl 5-(cyclohex-3-en-1-ylmethylamino)-2,4-difluorobenzoate

C15H17F2NO2 — CID 43731395

IUPACmethyl 5-(cyclohex-3-en-1-ylmethylamino)-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NCC2CC=CCC2)c(F)cc1F
InChIInChI=1S/C15H17F2NO2/c1-20-15(19)11-7-14(13(17)8-12(11)16)18-9-10-5-3-2-4-6-10/h2-3,7-8,10,18H,4-6,9H2,1H3
InChIKeyZKXFTCDLJZMQMD-UHFFFAOYSA-N
MW281.30 g/mol
LogP3.52
Rot. Bonds4

About methyl 5-(cyclohex-3-en-1-ylmethylamino)-2,4-difluorobenzoate

methyl 5-(cyclohex-3-en-1-ylmethylamino)-2,4-difluorobenzoate (PubChem CID 43731395) has the molecular formula C15H17F2NO2 and a molecular weight of 281.30 g/mol. Its IUPAC name is methyl 5-(cyclohex-3-en-1-ylmethylamino)-2,4-difluorobenzoate.

Molecular Properties

Compound Namemethyl 5-(cyclohex-3-en-1-ylmethylamino)-2,4-difluorobenzoate
PubChem CID43731395
Molecular FormulaC15H17F2NO2
Molecular Weight281.30 g/mol
Exact Mass281.12
IUPAC Namemethyl 5-(cyclohex-3-en-1-ylmethylamino)-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NCC2CC=CCC2)c(F)cc1F
InChIInChI=1S/C15H17F2NO2/c1-20-15(19)11-7-14(13(17)8-12(11)16)18-9-10-5-3-2-4-6-10/h2-3,7-8,10,18H,4-6,9H2,1H3
InChIKeyZKXFTCDLJZMQMD-UHFFFAOYSA-N
XLogP3.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(cyclopropylmethylamino)-2,4-difluorobenzoic acid
CID 43737180
3-(cyclohex-3-en-1-ylmethylamino)-4-fluorobenzoic acid
CID 43728029
methyl 5-[(3-aminocyclopentyl)amino]-2,4-difluorobenzoate
CID 79461119
methyl 5-[[2-(dimethylamino)-2-oxoethyl]amino]-2,4-difluorobenzoate
CID 78860654
3-(cyclohex-3-en-1-ylmethylamino)-4-methoxybenzamide
CID 43735274
methyl 5-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]-2,4-difluorobenzoate
CID 139215222
methyl 5-[(3-aminocyclohexyl)amino]-2,4-difluorobenzoate
CID 79458856
methyl 2-cyclohex-3-en-1-ylacetate
CID 12739784
methyl 2,4-difluoro-5-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate
CID 78862242
methyl 2,4-difluoro-5-(propan-2-ylamino)benzoate
CID 43731464
4-bromo-N-(cyclohex-3-en-1-ylmethyl)-2,6-difluoroaniline
CID 65470058
N-(cyclohex-3-en-1-ylmethyl)-4-fluoro-3-methylaniline
CID 62810912

Frequently Asked Questions

What is the IUPAC name of methyl 5-(cyclohex-3-en-1-ylmethylamino)-2,4-difluorobenzoate?
The IUPAC name of methyl 5-(cyclohex-3-en-1-ylmethylamino)-2,4-difluorobenzoate (CID 43731395) is methyl 5-(cyclohex-3-en-1-ylmethylamino)-2,4-difluorobenzoate.
What is the SMILES notation for methyl 5-(cyclohex-3-en-1-ylmethylamino)-2,4-difluorobenzoate?
The canonical SMILES for methyl 5-(cyclohex-3-en-1-ylmethylamino)-2,4-difluorobenzoate is COC(=O)c1cc(NCC2CC=CCC2)c(F)cc1F.
What is the InChIKey of methyl 5-(cyclohex-3-en-1-ylmethylamino)-2,4-difluorobenzoate?
The InChIKey is ZKXFTCDLJZMQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO2/c1-20-15(19)11-7-14(13(17)8-12(11)16)18-9-10-5-3-2-4-6-10/h2-3,7-8,10,18H,4-6,9H2,1H3.
What are the key properties of methyl 5-(cyclohex-3-en-1-ylmethylamino)-2,4-difluorobenzoate?
methyl 5-(cyclohex-3-en-1-ylmethylamino)-2,4-difluorobenzoate has a molecular weight of 281.30 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(cyclohex-3-en-1-ylmethylamino)-2,4-difluorobenzoate is sourced from PubChem (CID 43731395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).