methyl 5-fluoro-2-(heptan-2-ylamino)benzoate

C15H22FNO2 — CID 43735422

IUPACmethyl 5-fluoro-2-(heptan-2-ylamino)benzoate
SMILESCCCCCC(C)Nc1ccc(F)cc1C(=O)OC
InChIInChI=1S/C15H22FNO2/c1-4-5-6-7-11(2)17-14-9-8-12(16)10-13(14)15(18)19-3/h8-11,17H,4-7H2,1-3H3
InChIKeyUAVGNBAWMISDGH-UHFFFAOYSA-N
MW267.34 g/mol
LogP3.99
Rot. Bonds7

About methyl 5-fluoro-2-(heptan-2-ylamino)benzoate

methyl 5-fluoro-2-(heptan-2-ylamino)benzoate (PubChem CID 43735422) has the molecular formula C15H22FNO2 and a molecular weight of 267.34 g/mol. Its IUPAC name is methyl 5-fluoro-2-(heptan-2-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-fluoro-2-(heptan-2-ylamino)benzoate
PubChem CID43735422
Molecular FormulaC15H22FNO2
Molecular Weight267.34 g/mol
Exact Mass267.16
IUPAC Namemethyl 5-fluoro-2-(heptan-2-ylamino)benzoate
SMILESCCCCCC(C)Nc1ccc(F)cc1C(=O)OC
InChIInChI=1S/C15H22FNO2/c1-4-5-6-7-11(2)17-14-9-8-12(16)10-13(14)15(18)19-3/h8-11,17H,4-7H2,1-3H3
InChIKeyUAVGNBAWMISDGH-UHFFFAOYSA-N
XLogP3.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 53.99
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 2-(heptan-2-ylamino)-5-methylbenzoate
CID 43679128
methyl 5-fluoro-2-(1-methoxypropan-2-ylamino)benzoate
CID 62536813
methyl 2-[[(2R)-octan-2-yl]amino]benzoate
CID 93257053
2,4-difluoro-N-heptan-2-ylaniline
CID 43095629
methyl 5-fluoro-2-(octylamino)benzoate
CID 43735445
methyl 2-(hexan-2-ylamino)benzoate
CID 43774536
methyl 4-fluoro-3-(nonan-2-ylamino)benzoate
CID 43684456
2-bromo-4-fluoro-N-heptan-2-ylaniline
CID 43119311
methyl 2-amino-3-(heptan-2-ylamino)benzoate
CID 113332721
5-(2-carbamoyl-4-fluoroanilino)hexanoic acid
CID 82847895
2,5-difluoro-N-nonan-2-ylaniline
CID 43129763
methyl 2,3-difluoro-4-(pentan-2-ylamino)benzoate
CID 79837973

Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-2-(heptan-2-ylamino)benzoate?
The IUPAC name of methyl 5-fluoro-2-(heptan-2-ylamino)benzoate (CID 43735422) is methyl 5-fluoro-2-(heptan-2-ylamino)benzoate.
What is the SMILES notation for methyl 5-fluoro-2-(heptan-2-ylamino)benzoate?
The canonical SMILES for methyl 5-fluoro-2-(heptan-2-ylamino)benzoate is CCCCCC(C)Nc1ccc(F)cc1C(=O)OC.
What is the InChIKey of methyl 5-fluoro-2-(heptan-2-ylamino)benzoate?
The InChIKey is UAVGNBAWMISDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO2/c1-4-5-6-7-11(2)17-14-9-8-12(16)10-13(14)15(18)19-3/h8-11,17H,4-7H2,1-3H3.
What are the key properties of methyl 5-fluoro-2-(heptan-2-ylamino)benzoate?
methyl 5-fluoro-2-(heptan-2-ylamino)benzoate has a molecular weight of 267.34 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-2-(heptan-2-ylamino)benzoate is sourced from PubChem (CID 43735422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).