3-(methylamino)-1-[4-(trifluoromethyl)phenyl]butan-2-one

C12H14F3NO — CID 116564980

IUPAC3-(methylamino)-1-[4-(trifluoromethyl)phenyl]butan-2-one
SMILESCNC(C)C(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO/c1-8(16-2)11(17)7-9-3-5-10(6-4-9)12(13,14)15/h3-6,8,16H,7H2,1-2H3
InChIKeyDMHBWCSDNXNAPS-UHFFFAOYSA-N
MW245.24 g/mol
LogP2.42
Rot. Bonds4

About 3-(methylamino)-1-[4-(trifluoromethyl)phenyl]butan-2-one

3-(methylamino)-1-[4-(trifluoromethyl)phenyl]butan-2-one (PubChem CID 116564980) has the molecular formula C12H14F3NO and a molecular weight of 245.24 g/mol. Its IUPAC name is 3-(methylamino)-1-[4-(trifluoromethyl)phenyl]butan-2-one.

Molecular Properties

Compound Name3-(methylamino)-1-[4-(trifluoromethyl)phenyl]butan-2-one
PubChem CID116564980
Molecular FormulaC12H14F3NO
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC Name3-(methylamino)-1-[4-(trifluoromethyl)phenyl]butan-2-one
SMILESCNC(C)C(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO/c1-8(16-2)11(17)7-9-3-5-10(6-4-9)12(13,14)15/h3-6,8,16H,7H2,1-2H3
InChIKeyDMHBWCSDNXNAPS-UHFFFAOYSA-N
XLogP2.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 21016485
3-(methylamino)-1-(4-methylphenyl)butan-2-one
CID 116565005
3-(methylamino)-1-phenylbutan-2-one
CID 116564854
N-(1-bromopropan-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 114310617
methyl 2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 60700981
N-(2-chloropropyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 113271516
N-(2-bromopropyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 114308761
N-(3-propan-2-yloxypropyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 47015106
4,5,5-trimethyl-1-[4-(trifluoromethyl)phenyl]hexan-2-one
CID 63833110
N-(1-amino-3-methylbutan-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 65191111
3-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid
CID 53443936
3-methoxy-3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 79202389

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-1-[4-(trifluoromethyl)phenyl]butan-2-one?
The IUPAC name of 3-(methylamino)-1-[4-(trifluoromethyl)phenyl]butan-2-one (CID 116564980) is 3-(methylamino)-1-[4-(trifluoromethyl)phenyl]butan-2-one.
What is the SMILES notation for 3-(methylamino)-1-[4-(trifluoromethyl)phenyl]butan-2-one?
The canonical SMILES for 3-(methylamino)-1-[4-(trifluoromethyl)phenyl]butan-2-one is CNC(C)C(=O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-(methylamino)-1-[4-(trifluoromethyl)phenyl]butan-2-one?
The InChIKey is DMHBWCSDNXNAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO/c1-8(16-2)11(17)7-9-3-5-10(6-4-9)12(13,14)15/h3-6,8,16H,7H2,1-2H3.
What are the key properties of 3-(methylamino)-1-[4-(trifluoromethyl)phenyl]butan-2-one?
3-(methylamino)-1-[4-(trifluoromethyl)phenyl]butan-2-one has a molecular weight of 245.24 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-1-[4-(trifluoromethyl)phenyl]butan-2-one is sourced from PubChem (CID 116564980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).