4-amino-1-(4-fluoro-2-methylphenyl)-3-methylbutan-2-one

C12H16FNO — CID 114350390

IUPAC4-amino-1-(4-fluoro-2-methylphenyl)-3-methylbutan-2-one
SMILESCc1cc(F)ccc1CC(=O)C(C)CN
InChIInChI=1S/C12H16FNO/c1-8-5-11(13)4-3-10(8)6-12(15)9(2)7-14/h3-5,9H,6-7,14H2,1-2H3
InChIKeyCFFCVQDINXPMSX-UHFFFAOYSA-N
MW209.26 g/mol
LogP1.84
Rot. Bonds4

About 4-amino-1-(4-fluoro-2-methylphenyl)-3-methylbutan-2-one

4-amino-1-(4-fluoro-2-methylphenyl)-3-methylbutan-2-one (PubChem CID 114350390) has the molecular formula C12H16FNO and a molecular weight of 209.26 g/mol. Its IUPAC name is 4-amino-1-(4-fluoro-2-methylphenyl)-3-methylbutan-2-one.

Molecular Properties

Compound Name4-amino-1-(4-fluoro-2-methylphenyl)-3-methylbutan-2-one
PubChem CID114350390
Molecular FormulaC12H16FNO
Molecular Weight209.26 g/mol
Exact Mass209.12
IUPAC Name4-amino-1-(4-fluoro-2-methylphenyl)-3-methylbutan-2-one
SMILESCc1cc(F)ccc1CC(=O)C(C)CN
InChIInChI=1S/C12H16FNO/c1-8-5-11(13)4-3-10(8)6-12(15)9(2)7-14/h3-5,9H,6-7,14H2,1-2H3
InChIKeyCFFCVQDINXPMSX-UHFFFAOYSA-N
XLogP1.84
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.26
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,1-difluoro-3-(4-fluoro-2-methylphenyl)propan-2-one
CID 114347353
4-amino-3-methyl-1-(2-methylphenyl)butan-2-one
CID 116564539
4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)butan-2-one
CID 103311604
2-(4-fluoro-2-methylphenyl)acetic acid
CID 5016950
5-amino-1-(2,4-difluorophenyl)-3-methylpentan-2-one
CID 116594975
2-bromo-1-(4-fluoro-2-methylphenyl)-4-methylpentan-3-one
CID 62393913
1-(4-fluoro-2-methylphenyl)-3-methoxypentan-2-one
CID 114347367
3-amino-1-(4-fluoro-2-methylphenyl)-6-methoxyhexan-2-one
CID 114350472
3-(aminomethyl)-1-(5-fluoro-2-methylphenyl)hexan-2-one
CID 105376591
1-(4-fluoro-2-methylphenyl)propan-2-ol
CID 91636360
1-bromo-3-(4-fluoro-2-methylphenyl)propan-2-one
CID 130882304
3-[(4-fluoro-2-methylphenyl)methyl]-4-methylpentan-2-one
CID 114346459

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(4-fluoro-2-methylphenyl)-3-methylbutan-2-one?
The IUPAC name of 4-amino-1-(4-fluoro-2-methylphenyl)-3-methylbutan-2-one (CID 114350390) is 4-amino-1-(4-fluoro-2-methylphenyl)-3-methylbutan-2-one.
What is the SMILES notation for 4-amino-1-(4-fluoro-2-methylphenyl)-3-methylbutan-2-one?
The canonical SMILES for 4-amino-1-(4-fluoro-2-methylphenyl)-3-methylbutan-2-one is Cc1cc(F)ccc1CC(=O)C(C)CN.
What is the InChIKey of 4-amino-1-(4-fluoro-2-methylphenyl)-3-methylbutan-2-one?
The InChIKey is CFFCVQDINXPMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO/c1-8-5-11(13)4-3-10(8)6-12(15)9(2)7-14/h3-5,9H,6-7,14H2,1-2H3.
What are the key properties of 4-amino-1-(4-fluoro-2-methylphenyl)-3-methylbutan-2-one?
4-amino-1-(4-fluoro-2-methylphenyl)-3-methylbutan-2-one has a molecular weight of 209.26 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(4-fluoro-2-methylphenyl)-3-methylbutan-2-one is sourced from PubChem (CID 114350390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).