methyl 5-[1-(2,5-dimethylfuran-3-yl)ethylamino]-2-fluorobenzoate

C16H18FNO3 — CID 43715486

IUPACmethyl 5-[1-(2,5-dimethylfuran-3-yl)ethylamino]-2-fluorobenzoate
SMILESCOC(=O)c1cc(NC(C)c2cc(C)oc2C)ccc1F
InChIInChI=1S/C16H18FNO3/c1-9-7-13(11(3)21-9)10(2)18-12-5-6-15(17)14(8-12)16(19)20-4/h5-8,10,18H,1-4H3
InChIKeyYQPNQZRXRYCQSS-UHFFFAOYSA-N
MW291.32 g/mol
LogP4.00
Rot. Bonds4

About methyl 5-[1-(2,5-dimethylfuran-3-yl)ethylamino]-2-fluorobenzoate

methyl 5-[1-(2,5-dimethylfuran-3-yl)ethylamino]-2-fluorobenzoate (PubChem CID 43715486) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is methyl 5-[1-(2,5-dimethylfuran-3-yl)ethylamino]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[1-(2,5-dimethylfuran-3-yl)ethylamino]-2-fluorobenzoate
PubChem CID43715486
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Namemethyl 5-[1-(2,5-dimethylfuran-3-yl)ethylamino]-2-fluorobenzoate
SMILESCOC(=O)c1cc(NC(C)c2cc(C)oc2C)ccc1F
InChIInChI=1S/C16H18FNO3/c1-9-7-13(11(3)21-9)10(2)18-12-5-6-15(17)14(8-12)16(19)20-4/h5-8,10,18H,1-4H3
InChIKeyYQPNQZRXRYCQSS-UHFFFAOYSA-N
XLogP4.00
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-fluoroaniline
CID 43121304
methyl 5-[1-(3-bromophenyl)ethylamino]-2-fluorobenzoate
CID 43715457
ethyl 3-[1-(2,5-dimethylfuran-3-yl)ethylamino]benzoate
CID 43321920
4-[1-(2,5-dimethylfuran-3-yl)ethylamino]-N,N-dimethylbenzamide
CID 43682035
methyl 5-amino-6-[1-(2,5-dimethylfuran-3-yl)ethylamino]pyridine-2-carboxylate
CID 114406184
methyl 2-chloro-5-[1-(5-methylfuran-2-yl)ethylamino]benzoate
CID 43672750
2-fluoro-5-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 43727966
3-chloro-4-(difluoromethoxy)-N-[1-(2,5-dimethylfuran-3-yl)ethyl]aniline
CID 43121348
methyl 2-fluoro-5-[1-(furan-2-yl)propan-2-ylamino]benzoate
CID 63086324
N-[3-[1-(2,5-dimethylfuran-3-yl)ethylamino]-4-methylphenyl]acetamide
CID 43739659
N-[1-(2,5-dimethylfuran-3-yl)ethyl]-2,4-difluoroaniline
CID 43121314
4-(4-fluoro-3-methoxycarbonylanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496474

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(2,5-dimethylfuran-3-yl)ethylamino]-2-fluorobenzoate?
The IUPAC name of methyl 5-[1-(2,5-dimethylfuran-3-yl)ethylamino]-2-fluorobenzoate (CID 43715486) is methyl 5-[1-(2,5-dimethylfuran-3-yl)ethylamino]-2-fluorobenzoate.
What is the SMILES notation for methyl 5-[1-(2,5-dimethylfuran-3-yl)ethylamino]-2-fluorobenzoate?
The canonical SMILES for methyl 5-[1-(2,5-dimethylfuran-3-yl)ethylamino]-2-fluorobenzoate is COC(=O)c1cc(NC(C)c2cc(C)oc2C)ccc1F.
What is the InChIKey of methyl 5-[1-(2,5-dimethylfuran-3-yl)ethylamino]-2-fluorobenzoate?
The InChIKey is YQPNQZRXRYCQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO3/c1-9-7-13(11(3)21-9)10(2)18-12-5-6-15(17)14(8-12)16(19)20-4/h5-8,10,18H,1-4H3.
What are the key properties of methyl 5-[1-(2,5-dimethylfuran-3-yl)ethylamino]-2-fluorobenzoate?
methyl 5-[1-(2,5-dimethylfuran-3-yl)ethylamino]-2-fluorobenzoate has a molecular weight of 291.32 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(2,5-dimethylfuran-3-yl)ethylamino]-2-fluorobenzoate is sourced from PubChem (CID 43715486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).