methyl 4-fluoro-3-(nonan-2-ylamino)benzoate

C17H26FNO2 — CID 43684456

IUPACmethyl 4-fluoro-3-(nonan-2-ylamino)benzoate
SMILESCCCCCCCC(C)Nc1cc(C(=O)OC)ccc1F
InChIInChI=1S/C17H26FNO2/c1-4-5-6-7-8-9-13(2)19-16-12-14(17(20)21-3)10-11-15(16)18/h10-13,19H,4-9H2,1-3H3
InChIKeyYBVCUSJUXMOQNG-UHFFFAOYSA-N
MW295.40 g/mol
LogP4.77
Rot. Bonds9

About methyl 4-fluoro-3-(nonan-2-ylamino)benzoate

methyl 4-fluoro-3-(nonan-2-ylamino)benzoate (PubChem CID 43684456) has the molecular formula C17H26FNO2 and a molecular weight of 295.40 g/mol. Its IUPAC name is methyl 4-fluoro-3-(nonan-2-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-(nonan-2-ylamino)benzoate
PubChem CID43684456
Molecular FormulaC17H26FNO2
Molecular Weight295.40 g/mol
Exact Mass295.19
IUPAC Namemethyl 4-fluoro-3-(nonan-2-ylamino)benzoate
SMILESCCCCCCCC(C)Nc1cc(C(=O)OC)ccc1F
InChIInChI=1S/C17H26FNO2/c1-4-5-6-7-8-9-13(2)19-16-12-14(17(20)21-3)10-11-15(16)18/h10-13,19H,4-9H2,1-3H3
InChIKeyYBVCUSJUXMOQNG-UHFFFAOYSA-N
XLogP4.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methyl-3-(octan-2-ylamino)benzoate
CID 43680521
methyl 4-chloro-3-(nonan-2-ylamino)benzoate
CID 43714755
5-chloro-2-fluoro-N-nonan-2-ylaniline
CID 43381901
2,5-difluoro-N-nonan-2-ylaniline
CID 43129763
methyl 4-fluoro-3-(pentylamino)benzoate
CID 43684380
methyl 4-fluoro-3-(hexanoylamino)benzoate
CID 78840494
methyl 5-fluoro-2-(heptan-2-ylamino)benzoate
CID 43735422
methyl 4-fluoro-3-[4-(furan-2-yl)butan-2-ylamino]benzoate
CID 43684512
2-fluoro-5-methylsulfonyl-N-nonan-2-ylaniline
CID 43717653
N-[2-fluoro-5-(nonan-2-ylamino)phenyl]acetamide
CID 60927482
5-bromo-2-fluoro-N-heptan-2-ylaniline
CID 43555241
methyl 2-[[(2R)-octan-2-yl]amino]benzoate
CID 93257053

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-(nonan-2-ylamino)benzoate?
The IUPAC name of methyl 4-fluoro-3-(nonan-2-ylamino)benzoate (CID 43684456) is methyl 4-fluoro-3-(nonan-2-ylamino)benzoate.
What is the SMILES notation for methyl 4-fluoro-3-(nonan-2-ylamino)benzoate?
The canonical SMILES for methyl 4-fluoro-3-(nonan-2-ylamino)benzoate is CCCCCCCC(C)Nc1cc(C(=O)OC)ccc1F.
What is the InChIKey of methyl 4-fluoro-3-(nonan-2-ylamino)benzoate?
The InChIKey is YBVCUSJUXMOQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FNO2/c1-4-5-6-7-8-9-13(2)19-16-12-14(17(20)21-3)10-11-15(16)18/h10-13,19H,4-9H2,1-3H3.
What are the key properties of methyl 4-fluoro-3-(nonan-2-ylamino)benzoate?
methyl 4-fluoro-3-(nonan-2-ylamino)benzoate has a molecular weight of 295.40 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-(nonan-2-ylamino)benzoate is sourced from PubChem (CID 43684456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).