methyl 2-fluoro-4-[(5-methylhexan-2-ylamino)methyl]benzoate

C16H24FNO2 — CID 106700083

IUPACmethyl 2-fluoro-4-[(5-methylhexan-2-ylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(C)CCC(C)C)cc1F
InChIInChI=1S/C16H24FNO2/c1-11(2)5-6-12(3)18-10-13-7-8-14(15(17)9-13)16(19)20-4/h7-9,11-12,18H,5-6,10H2,1-4H3
InChIKeyBECQAVOOUQLSSW-UHFFFAOYSA-N
MW281.37 g/mol
LogP3.53
Rot. Bonds7

About methyl 2-fluoro-4-[(5-methylhexan-2-ylamino)methyl]benzoate

methyl 2-fluoro-4-[(5-methylhexan-2-ylamino)methyl]benzoate (PubChem CID 106700083) has the molecular formula C16H24FNO2 and a molecular weight of 281.37 g/mol. Its IUPAC name is methyl 2-fluoro-4-[(5-methylhexan-2-ylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[(5-methylhexan-2-ylamino)methyl]benzoate
PubChem CID106700083
Molecular FormulaC16H24FNO2
Molecular Weight281.37 g/mol
Exact Mass281.18
IUPAC Namemethyl 2-fluoro-4-[(5-methylhexan-2-ylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(C)CCC(C)C)cc1F
InChIInChI=1S/C16H24FNO2/c1-11(2)5-6-12(3)18-10-13-7-8-14(15(17)9-13)16(19)20-4/h7-9,11-12,18H,5-6,10H2,1-4H3
InChIKeyBECQAVOOUQLSSW-UHFFFAOYSA-N
XLogP3.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.37
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-fluoro-4-[(1-hydroxypropan-2-ylamino)methyl]benzoate
CID 106699716
methyl 2-fluoro-4-[(2-methylpropylamino)methyl]benzoate
CID 106699480
methyl 4-[(3-ethylpentan-2-ylamino)methyl]-2-fluorobenzoate
CID 104578145
methyl 2-fluoro-4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]benzoate
CID 106699905
methyl 2-fluoro-4-[(1-hydroxybutan-2-ylamino)methyl]benzoate
CID 106699705
N-[(3-fluoro-4-methylphenyl)methyl]-5-methylhexan-2-amine
CID 63644837
methyl 2-fluoro-4-(4-methylpentoxymethyl)benzoate
CID 106698337
methyl 2-fluoro-4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]benzoate
CID 106700305
methyl 4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoate
CID 106700239
methyl 4-[(1-cyclohexylethylamino)methyl]-2-fluorobenzoate
CID 104577551
methyl 2-fluoro-4-(2-methylpropoxymethyl)benzoate
CID 106698296
methyl 2-fluoro-4-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzoate
CID 104579959

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[(5-methylhexan-2-ylamino)methyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[(5-methylhexan-2-ylamino)methyl]benzoate (CID 106700083) is methyl 2-fluoro-4-[(5-methylhexan-2-ylamino)methyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[(5-methylhexan-2-ylamino)methyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[(5-methylhexan-2-ylamino)methyl]benzoate is COC(=O)c1ccc(CNC(C)CCC(C)C)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[(5-methylhexan-2-ylamino)methyl]benzoate?
The InChIKey is BECQAVOOUQLSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNO2/c1-11(2)5-6-12(3)18-10-13-7-8-14(15(17)9-13)16(19)20-4/h7-9,11-12,18H,5-6,10H2,1-4H3.
What are the key properties of methyl 2-fluoro-4-[(5-methylhexan-2-ylamino)methyl]benzoate?
methyl 2-fluoro-4-[(5-methylhexan-2-ylamino)methyl]benzoate has a molecular weight of 281.37 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[(5-methylhexan-2-ylamino)methyl]benzoate is sourced from PubChem (CID 106700083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).