methyl 4-fluoro-3-[4-(furan-2-yl)butan-2-ylamino]benzoate

C16H18FNO3 — CID 43684512

IUPACmethyl 4-fluoro-3-[4-(furan-2-yl)butan-2-ylamino]benzoate
SMILESCOC(=O)c1ccc(F)c(NC(C)CCc2ccco2)c1
InChIInChI=1S/C16H18FNO3/c1-11(5-7-13-4-3-9-21-13)18-15-10-12(16(19)20-2)6-8-14(15)17/h3-4,6,8-11,18H,5,7H2,1-2H3
InChIKeyVPIJHBSXGSNZLK-UHFFFAOYSA-N
MW291.32 g/mol
LogP3.64
Rot. Bonds6

About methyl 4-fluoro-3-[4-(furan-2-yl)butan-2-ylamino]benzoate

methyl 4-fluoro-3-[4-(furan-2-yl)butan-2-ylamino]benzoate (PubChem CID 43684512) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is methyl 4-fluoro-3-[4-(furan-2-yl)butan-2-ylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[4-(furan-2-yl)butan-2-ylamino]benzoate
PubChem CID43684512
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Namemethyl 4-fluoro-3-[4-(furan-2-yl)butan-2-ylamino]benzoate
SMILESCOC(=O)c1ccc(F)c(NC(C)CCc2ccco2)c1
InChIInChI=1S/C16H18FNO3/c1-11(5-7-13-4-3-9-21-13)18-15-10-12(16(19)20-2)6-8-14(15)17/h3-4,6,8-11,18H,5,7H2,1-2H3
InChIKeyVPIJHBSXGSNZLK-UHFFFAOYSA-N
XLogP3.64
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-[1-(furan-2-yl)propan-2-ylamino]benzamide
CID 63083935
methyl 4-fluoro-3-(nonan-2-ylamino)benzoate
CID 43684456
methyl 2-amino-3-[4-(furan-2-yl)butan-2-ylamino]benzoate
CID 115545394
4-bromo-2,5-difluoro-N-[4-(furan-2-yl)butan-2-yl]aniline
CID 107609511
1-[4-[4-(furan-2-yl)butan-2-ylamino]phenyl]ethanone
CID 115576850
3-fluoro-1-N-[4-(furan-2-yl)butan-2-yl]benzene-1,2-diamine
CID 54968206
3,5-difluoro-N-[4-(furan-2-yl)butan-2-yl]benzamide
CID 18162420
3-fluoro-N-[4-(furan-2-yl)butan-2-yl]-4-methoxyaniline
CID 43478969
2-bromo-3-fluoro-4-[4-(furan-2-yl)butan-2-ylamino]benzoic acid
CID 107540073
3,5-difluoro-N-[4-(furan-2-yl)butan-2-yl]-2-nitroaniline
CID 115507851
[2-[4-(furan-2-yl)butan-2-ylamino]phenyl]methanol
CID 43743342
2-N-[4-(furan-2-yl)butan-2-yl]-4,5-dimethoxybenzene-1,2-diamine
CID 83004449

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[4-(furan-2-yl)butan-2-ylamino]benzoate?
The IUPAC name of methyl 4-fluoro-3-[4-(furan-2-yl)butan-2-ylamino]benzoate (CID 43684512) is methyl 4-fluoro-3-[4-(furan-2-yl)butan-2-ylamino]benzoate.
What is the SMILES notation for methyl 4-fluoro-3-[4-(furan-2-yl)butan-2-ylamino]benzoate?
The canonical SMILES for methyl 4-fluoro-3-[4-(furan-2-yl)butan-2-ylamino]benzoate is COC(=O)c1ccc(F)c(NC(C)CCc2ccco2)c1.
What is the InChIKey of methyl 4-fluoro-3-[4-(furan-2-yl)butan-2-ylamino]benzoate?
The InChIKey is VPIJHBSXGSNZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO3/c1-11(5-7-13-4-3-9-21-13)18-15-10-12(16(19)20-2)6-8-14(15)17/h3-4,6,8-11,18H,5,7H2,1-2H3.
What are the key properties of methyl 4-fluoro-3-[4-(furan-2-yl)butan-2-ylamino]benzoate?
methyl 4-fluoro-3-[4-(furan-2-yl)butan-2-ylamino]benzoate has a molecular weight of 291.32 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-[4-(furan-2-yl)butan-2-ylamino]benzoate is sourced from PubChem (CID 43684512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).