4-(tert-butylamino)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylheptan-3-one

C20H29F4NO — CID 58061646

IUPAC4-(tert-butylamino)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylheptan-3-one
SMILESCC(C)(C)NC(CCCc1ccc(C(F)(F)F)cc1F)C(=O)C(C)(C)C
InChIInChI=1S/C20H29F4NO/c1-18(2,3)17(26)16(25-19(4,5)6)9-7-8-13-10-11-14(12-15(13)21)20(22,23)24/h10-12,16,25H,7-9H2,1-6H3
InChIKeyYHSXSQUKTBKBQA-UHFFFAOYSA-N
MW375.45 g/mol
LogP5.54
Rot. Bonds6

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

4-(tert-butylamino)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylheptan-3-one (PubChem CID 58061646) has the molecular formula C20H29F4NO and a molecular weight of 375.45 g/mol. Its IUPAC name is 4-(tert-butylamino)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylheptan-3-one.

Molecular Properties

Compound Name4-(tert-butylamino)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylheptan-3-one
PubChem CID58061646
Molecular FormulaC20H29F4NO
Molecular Weight375.45 g/mol
Exact Mass375.22
IUPAC Name4-(tert-butylamino)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylheptan-3-one
SMILESCC(C)(C)NC(CCCc1ccc(C(F)(F)F)cc1F)C(=O)C(C)(C)C
InChIInChI=1S/C20H29F4NO/c1-18(2,3)17(26)16(25-19(4,5)6)9-7-8-13-10-11-14(12-15(13)21)20(22,23)24/h10-12,16,25H,7-9H2,1-6H3
InChIKeyYHSXSQUKTBKBQA-UHFFFAOYSA-N
XLogP5.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(Tert-butylamino)-1-(3-fluorophenyl)propan-1-one
CID 215051
2-(Tert-butylamino)-1-p-tolylpropan-1-one
CID 45487941
2-(tert-Butylamino)-3'',5''-difluoropropiophenone
CID 44543266
2-(Methylamino)-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 71550921
2-(Tert-butylamino)-1-(3,4-difluorophenyl)propan-1-one
CID 44543264
4-Fluoro-N-ethylpentedrone
CID 129844564
4-Fluoro-N-isopropylpentedrone
CID 132989293
2-[[5-(4-benzylphenyl)-5,5-difluoro-4-oxopentanoyl]amino]-N,3,3-trimethylbutanamide
CID 44287398
1,2-Cyclobutanedione, 3-[(3,3-dimethylbutyl)amino]-4-[2-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-
CID 44399736
3-(3,3-Dimethylbutylamino)-4-[4-(trifluoromethyl)phenyl]cyclobut-3-ene-1,2-dione
CID 44399746
2-(Tert-butylamino)-1-[3-(trifluoromethyl)phenyl]propan-1-one
CID 3058415
n-Acetyl-l-phenylalanyl trifluoromethyl ketone
CID 54253391

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylamino)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylheptan-3-one?
The IUPAC name of 4-(tert-butylamino)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylheptan-3-one (CID 58061646) is 4-(tert-butylamino)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylheptan-3-one.
What is the SMILES notation for 4-(tert-butylamino)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylheptan-3-one?
The canonical SMILES for 4-(tert-butylamino)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylheptan-3-one is CC(C)(C)NC(CCCc1ccc(C(F)(F)F)cc1F)C(=O)C(C)(C)C.
What is the InChIKey of 4-(tert-butylamino)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylheptan-3-one?
The InChIKey is YHSXSQUKTBKBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F4NO/c1-18(2,3)17(26)16(25-19(4,5)6)9-7-8-13-10-11-14(12-15(13)21)20(22,23)24/h10-12,16,25H,7-9H2,1-6H3.
What are the key properties of 4-(tert-butylamino)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylheptan-3-one?
4-(tert-butylamino)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylheptan-3-one has a molecular weight of 375.45 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylamino)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylheptan-3-one is sourced from PubChem (CID 58061646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).