8-[2-fluoro-3-(2-methylbutylamino)phenyl]-2-methyloctan-3-one

C20H32FNO — CID 170201307

IUPAC8-[2-fluoro-3-(2-methylbutylamino)phenyl]-2-methyloctan-3-one
SMILESCCC(C)CNc1cccc(CCCCCC(=O)C(C)C)c1F
InChIInChI=1S/C20H32FNO/c1-5-16(4)14-22-18-12-9-11-17(20(18)21)10-7-6-8-13-19(23)15(2)3/h9,11-12,15-16,22H,5-8,10,13-14H2,1-4H3
InChIKeyLYWCLUUTFHGULA-UHFFFAOYSA-N
MW321.48 g/mol
LogP5.61
Rot. Bonds11

About 8-[2-fluoro-3-(2-methylbutylamino)phenyl]-2-methyloctan-3-one

8-[2-fluoro-3-(2-methylbutylamino)phenyl]-2-methyloctan-3-one (PubChem CID 170201307) has the molecular formula C20H32FNO and a molecular weight of 321.48 g/mol. Its IUPAC name is 8-[2-fluoro-3-(2-methylbutylamino)phenyl]-2-methyloctan-3-one.

Molecular Properties

Compound Name8-[2-fluoro-3-(2-methylbutylamino)phenyl]-2-methyloctan-3-one
PubChem CID170201307
Molecular FormulaC20H32FNO
Molecular Weight321.48 g/mol
Exact Mass321.25
IUPAC Name8-[2-fluoro-3-(2-methylbutylamino)phenyl]-2-methyloctan-3-one
SMILESCCC(C)CNc1cccc(CCCCCC(=O)C(C)C)c1F
InChIInChI=1S/C20H32FNO/c1-5-16(4)14-22-18-12-9-11-17(20(18)21)10-7-6-8-13-19(23)15(2)3/h9,11-12,15-16,22H,5-8,10,13-14H2,1-4H3
InChIKeyLYWCLUUTFHGULA-UHFFFAOYSA-N
XLogP5.61
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.48
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-fluoro-3-(7-methyl-6-oxononyl)phenyl]propanamide;molecular hydrogen
CID 166461297
N-[2-fluoro-3-(6-oxooctyl)phenyl]formamide
CID 176933155
2-methyl-9-phenylnonan-3-one
CID 58366233
2-methyl-7-phenylheptan-3-one
CID 13129845
N-(2-fluoro-3-hexylphenyl)formamide;2-methylpropanal;2-methylpropane
CID 170951670
6-(2-hydroxyphenyl)-2-methylhexan-3-one
CID 83930520
N,2-dimethyl-3-(2-methylbutylamino)benzamide
CID 43734491
1-(2,3-difluorophenyl)-4-methylhexan-2-one
CID 114875069
7-(2-fluoro-5-methyl-3-propoxyphenyl)-2-methylheptan-3-one
CID 166117840
8-(2-fluoro-5-propoxyphenyl)-2-methyloctan-3-one
CID 157048856
2-(2-fluoro-3-pentylphenyl)acetic acid
CID 78325101
N-[2-chloro-3-(6-oxoheptyl)phenyl]-2-methylpropanamide
CID 155706938

Frequently Asked Questions

What is the IUPAC name of 8-[2-fluoro-3-(2-methylbutylamino)phenyl]-2-methyloctan-3-one?
The IUPAC name of 8-[2-fluoro-3-(2-methylbutylamino)phenyl]-2-methyloctan-3-one (CID 170201307) is 8-[2-fluoro-3-(2-methylbutylamino)phenyl]-2-methyloctan-3-one.
What is the SMILES notation for 8-[2-fluoro-3-(2-methylbutylamino)phenyl]-2-methyloctan-3-one?
The canonical SMILES for 8-[2-fluoro-3-(2-methylbutylamino)phenyl]-2-methyloctan-3-one is CCC(C)CNc1cccc(CCCCCC(=O)C(C)C)c1F.
What is the InChIKey of 8-[2-fluoro-3-(2-methylbutylamino)phenyl]-2-methyloctan-3-one?
The InChIKey is LYWCLUUTFHGULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FNO/c1-5-16(4)14-22-18-12-9-11-17(20(18)21)10-7-6-8-13-19(23)15(2)3/h9,11-12,15-16,22H,5-8,10,13-14H2,1-4H3.
What are the key properties of 8-[2-fluoro-3-(2-methylbutylamino)phenyl]-2-methyloctan-3-one?
8-[2-fluoro-3-(2-methylbutylamino)phenyl]-2-methyloctan-3-one has a molecular weight of 321.48 g/mol, XLogP of 5.61, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-fluoro-3-(2-methylbutylamino)phenyl]-2-methyloctan-3-one is sourced from PubChem (CID 170201307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).