1-(3-fluoro-4-pentan-3-ylphenyl)-2-(methylamino)ethanone

C14H20FNO — CID 117347376

IUPAC1-(3-fluoro-4-pentan-3-ylphenyl)-2-(methylamino)ethanone
SMILESCCC(CC)c1ccc(C(=O)CNC)cc1F
InChIInChI=1S/C14H20FNO/c1-4-10(5-2)12-7-6-11(8-13(12)15)14(17)9-16-3/h6-8,10,16H,4-5,9H2,1-3H3
InChIKeyOXFGOVRGYDPPRT-UHFFFAOYSA-N
MW237.32 g/mol
LogP3.13
Rot. Bonds6

About 1-(3-fluoro-4-pentan-3-ylphenyl)-2-(methylamino)ethanone

1-(3-fluoro-4-pentan-3-ylphenyl)-2-(methylamino)ethanone (PubChem CID 117347376) has the molecular formula C14H20FNO and a molecular weight of 237.32 g/mol. Its IUPAC name is 1-(3-fluoro-4-pentan-3-ylphenyl)-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-(3-fluoro-4-pentan-3-ylphenyl)-2-(methylamino)ethanone
PubChem CID117347376
Molecular FormulaC14H20FNO
Molecular Weight237.32 g/mol
Exact Mass237.15
IUPAC Name1-(3-fluoro-4-pentan-3-ylphenyl)-2-(methylamino)ethanone
SMILESCCC(CC)c1ccc(C(=O)CNC)cc1F
InChIInChI=1S/C14H20FNO/c1-4-10(5-2)12-7-6-11(8-13(12)15)14(17)9-16-3/h6-8,10,16H,4-5,9H2,1-3H3
InChIKeyOXFGOVRGYDPPRT-UHFFFAOYSA-N
XLogP3.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-4-pentan-3-ylbenzoic acid
CID 83834789
1-[4-fluoro-3-(hydroxymethyl)phenyl]-2-(methylamino)ethanone
CID 117286820
1-(4-fluoro-3-methylphenyl)-2-(methylamino)ethanone
CID 82075088
1-[3,4-bis(methylsulfanyl)phenyl]-2-(methylamino)ethanone
CID 117355944
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(methylamino)ethanone
CID 84698309
1-(3,4-diethoxyphenyl)-2-(methylamino)ethanone
CID 116553831
1-[4-(1,2-dihydroxyethyl)phenyl]-2-(methylamino)ethanone
CID 117298432
1-(3-amino-4-ethoxyphenyl)-2-(methylamino)ethanone
CID 82258591
1-[3-(2-fluoroethyl)phenyl]-2-(methylamino)ethanone
CID 117285297
1-(3-bromo-5-fluoro-4-methylsulfanylphenyl)-2-(methylamino)ethanone
CID 117471718
1-(3-bromo-4-fluoro-5-propan-2-ylphenyl)-2-(methylamino)ethanone
CID 117465073
3-bromo-1-[4-(difluoromethyl)-3-fluorophenyl]propan-1-one
CID 134625407

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-pentan-3-ylphenyl)-2-(methylamino)ethanone?
The IUPAC name of 1-(3-fluoro-4-pentan-3-ylphenyl)-2-(methylamino)ethanone (CID 117347376) is 1-(3-fluoro-4-pentan-3-ylphenyl)-2-(methylamino)ethanone.
What is the SMILES notation for 1-(3-fluoro-4-pentan-3-ylphenyl)-2-(methylamino)ethanone?
The canonical SMILES for 1-(3-fluoro-4-pentan-3-ylphenyl)-2-(methylamino)ethanone is CCC(CC)c1ccc(C(=O)CNC)cc1F.
What is the InChIKey of 1-(3-fluoro-4-pentan-3-ylphenyl)-2-(methylamino)ethanone?
The InChIKey is OXFGOVRGYDPPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO/c1-4-10(5-2)12-7-6-11(8-13(12)15)14(17)9-16-3/h6-8,10,16H,4-5,9H2,1-3H3.
What are the key properties of 1-(3-fluoro-4-pentan-3-ylphenyl)-2-(methylamino)ethanone?
1-(3-fluoro-4-pentan-3-ylphenyl)-2-(methylamino)ethanone has a molecular weight of 237.32 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-pentan-3-ylphenyl)-2-(methylamino)ethanone is sourced from PubChem (CID 117347376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).