4-(tert-butylamino)-2,2-dimethyl-7-[2-(trifluoromethyl)phenyl]heptan-3-one

C20H30F3NO — CID 58061649

IUPAC4-(tert-butylamino)-2,2-dimethyl-7-[2-(trifluoromethyl)phenyl]heptan-3-one
SMILESCC(C)(C)NC(CCCc1ccccc1C(F)(F)F)C(=O)C(C)(C)C
InChIInChI=1S/C20H30F3NO/c1-18(2,3)17(25)16(24-19(4,5)6)13-9-11-14-10-7-8-12-15(14)20(21,22)23/h7-8,10,12,16,24H,9,11,13H2,1-6H3
InChIKeyPFYYEXODZOTLTD-UHFFFAOYSA-N
MW357.46 g/mol
LogP5.40
Rot. Bonds6

About 4-(tert-butylamino)-2,2-dimethyl-7-[2-(trifluoromethyl)phenyl]heptan-3-one

4-(tert-butylamino)-2,2-dimethyl-7-[2-(trifluoromethyl)phenyl]heptan-3-one (PubChem CID 58061649) has the molecular formula C20H30F3NO and a molecular weight of 357.46 g/mol. Its IUPAC name is 4-(tert-butylamino)-2,2-dimethyl-7-[2-(trifluoromethyl)phenyl]heptan-3-one.

Molecular Properties

Compound Name4-(tert-butylamino)-2,2-dimethyl-7-[2-(trifluoromethyl)phenyl]heptan-3-one
PubChem CID58061649
Molecular FormulaC20H30F3NO
Molecular Weight357.46 g/mol
Exact Mass357.23
IUPAC Name4-(tert-butylamino)-2,2-dimethyl-7-[2-(trifluoromethyl)phenyl]heptan-3-one
SMILESCC(C)(C)NC(CCCc1ccccc1C(F)(F)F)C(=O)C(C)(C)C
InChIInChI=1S/C20H30F3NO/c1-18(2,3)17(25)16(24-19(4,5)6)13-9-11-14-10-7-8-12-15(14)20(21,22)23/h7-8,10,12,16,24H,9,11,13H2,1-6H3
InChIKeyPFYYEXODZOTLTD-UHFFFAOYSA-N
XLogP5.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.46
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[[2-(trifluoromethyl)phenyl]methylamino]hexanoate
CID 103868443
4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]pentan-3-ol
CID 64514191
N-methyl-2-[4-[4-[2-(trifluoromethyl)phenyl]butyl]phenyl]acetamide
CID 59745025
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(trifluoromethyl)phenyl]butanoic acid
CID 91623691
2-amino-2,4-dimethyl-6-[2-(trifluoromethyl)phenyl]hexanoic acid
CID 151744228
4-[2-(trifluoromethyl)phenyl]butan-2-one
CID 11746021
1-(trifluoromethyl)-2-[2-[2-(trifluoromethyl)phenyl]ethyl]benzene
CID 2773232
1,3-dimethyl-2-[3-[2-(trifluoromethyl)phenyl]propyl]benzene
CID 54377530
(2R)-2-methylsulfonyl-N-[2-[2-(trifluoromethyl)phenyl]ethyl]propanamide
CID 94477575
methanol;2-[2-(trifluoromethyl)phenyl]acetic acid
CID 70254547
4-[2-(trifluoromethyl)phenyl]butan-2-amine
CID 54775947
1-amino-2-(tert-butylamino)-4,4-dimethylpentan-3-one
CID 58520717

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylamino)-2,2-dimethyl-7-[2-(trifluoromethyl)phenyl]heptan-3-one?
The IUPAC name of 4-(tert-butylamino)-2,2-dimethyl-7-[2-(trifluoromethyl)phenyl]heptan-3-one (CID 58061649) is 4-(tert-butylamino)-2,2-dimethyl-7-[2-(trifluoromethyl)phenyl]heptan-3-one.
What is the SMILES notation for 4-(tert-butylamino)-2,2-dimethyl-7-[2-(trifluoromethyl)phenyl]heptan-3-one?
The canonical SMILES for 4-(tert-butylamino)-2,2-dimethyl-7-[2-(trifluoromethyl)phenyl]heptan-3-one is CC(C)(C)NC(CCCc1ccccc1C(F)(F)F)C(=O)C(C)(C)C.
What is the InChIKey of 4-(tert-butylamino)-2,2-dimethyl-7-[2-(trifluoromethyl)phenyl]heptan-3-one?
The InChIKey is PFYYEXODZOTLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3NO/c1-18(2,3)17(25)16(24-19(4,5)6)13-9-11-14-10-7-8-12-15(14)20(21,22)23/h7-8,10,12,16,24H,9,11,13H2,1-6H3.
What are the key properties of 4-(tert-butylamino)-2,2-dimethyl-7-[2-(trifluoromethyl)phenyl]heptan-3-one?
4-(tert-butylamino)-2,2-dimethyl-7-[2-(trifluoromethyl)phenyl]heptan-3-one has a molecular weight of 357.46 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylamino)-2,2-dimethyl-7-[2-(trifluoromethyl)phenyl]heptan-3-one is sourced from PubChem (CID 58061649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).