4-amino-4-cyclopropyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one

C14H16F3NO2 — CID 116608648

IUPAC4-amino-4-cyclopropyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
SMILESNC(CC(=O)Cc1ccc(OC(F)(F)F)cc1)C1CC1
InChIInChI=1S/C14H16F3NO2/c15-14(16,17)20-12-5-1-9(2-6-12)7-11(19)8-13(18)10-3-4-10/h1-2,5-6,10,13H,3-4,7-8,18H2
InChIKeyDNSHVCIEOFCWIX-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.82
Rot. Bonds6

About 4-amino-4-cyclopropyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one

4-amino-4-cyclopropyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one (PubChem CID 116608648) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is 4-amino-4-cyclopropyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one.

Molecular Properties

Compound Name4-amino-4-cyclopropyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
PubChem CID116608648
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Name4-amino-4-cyclopropyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
SMILESNC(CC(=O)Cc1ccc(OC(F)(F)F)cc1)C1CC1
InChIInChI=1S/C14H16F3NO2/c15-14(16,17)20-12-5-1-9(2-6-12)7-11(19)8-13(18)10-3-4-10/h1-2,5-6,10,13H,3-4,7-8,18H2
InChIKeyDNSHVCIEOFCWIX-UHFFFAOYSA-N
XLogP2.82
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-amino-4-cyclopropyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one
CID 62622266
1-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 62620228
1-(1,3-dioxolan-2-yl)-3-[4-(trifluoromethoxy)phenyl]propan-2-one
CID 103543650
1-(cyclopentylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-one
CID 116558957
3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
CID 59159515
N-[(R)-cyclopropyl-(4-methoxyphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 52626231
1-(7-bicyclo[4.1.0]heptanyl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 114968084
1-(thiolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanamine
CID 105136631
1-(oxan-4-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 65329809
2-amino-3-[4-(trifluoromethoxy)phenyl]propan-1-ol
CID 64573058
2-oxo-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 16790000
5-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-one
CID 105090002

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-cyclopropyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one?
The IUPAC name of 4-amino-4-cyclopropyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one (CID 116608648) is 4-amino-4-cyclopropyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one.
What is the SMILES notation for 4-amino-4-cyclopropyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one?
The canonical SMILES for 4-amino-4-cyclopropyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one is NC(CC(=O)Cc1ccc(OC(F)(F)F)cc1)C1CC1.
What is the InChIKey of 4-amino-4-cyclopropyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one?
The InChIKey is DNSHVCIEOFCWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2/c15-14(16,17)20-12-5-1-9(2-6-12)7-11(19)8-13(18)10-3-4-10/h1-2,5-6,10,13H,3-4,7-8,18H2.
What are the key properties of 4-amino-4-cyclopropyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one?
4-amino-4-cyclopropyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one has a molecular weight of 287.28 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-cyclopropyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one is sourced from PubChem (CID 116608648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).