1-[5-(tert-butylamino)-2-fluorophenyl]-2,2-dimethylpropan-1-one

C15H22FNO — CID 171052927

IUPAC1-[5-(tert-butylamino)-2-fluorophenyl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)Nc1ccc(F)c(C(=O)C(C)(C)C)c1
InChIInChI=1S/C15H22FNO/c1-14(2,3)13(18)11-9-10(7-8-12(11)16)17-15(4,5)6/h7-9,17H,1-6H3
InChIKeyIWSBCUXLSFCEQG-UHFFFAOYSA-N
MW251.34 g/mol
LogP4.26
Rot. Bonds2

About 1-[5-(tert-butylamino)-2-fluorophenyl]-2,2-dimethylpropan-1-one

1-[5-(tert-butylamino)-2-fluorophenyl]-2,2-dimethylpropan-1-one (PubChem CID 171052927) has the molecular formula C15H22FNO and a molecular weight of 251.34 g/mol. Its IUPAC name is 1-[5-(tert-butylamino)-2-fluorophenyl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[5-(tert-butylamino)-2-fluorophenyl]-2,2-dimethylpropan-1-one
PubChem CID171052927
Molecular FormulaC15H22FNO
Molecular Weight251.34 g/mol
Exact Mass251.17
IUPAC Name1-[5-(tert-butylamino)-2-fluorophenyl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)Nc1ccc(F)c(C(=O)C(C)(C)C)c1
InChIInChI=1S/C15H22FNO/c1-14(2,3)13(18)11-9-10(7-8-12(11)16)17-15(4,5)6/h7-9,17H,1-6H3
InChIKeyIWSBCUXLSFCEQG-UHFFFAOYSA-N
XLogP4.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.34
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(tert-butylamino)-2-fluorobenzoic acid
CID 66789371
N-[4-(tert-butylamino)phenyl]-3,4-difluorobenzamide
CID 112984906
1-N,3-N-bis[4-(tert-butylamino)phenyl]-5-(2,2-dimethylpropanoyl)benzene-1,3-dicarboxamide
CID 159489703
5-[(2-bromo-2-methylpropanoyl)amino]-2-fluorobenzoic acid
CID 114327952
N-(4-fluoro-3-methylphenyl)-2,2-dimethylpropanamide
CID 63235993
N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylpropanamide
CID 62317574
1-(2,5-dichloro-3-fluorophenyl)-2,2-dimethylpropan-1-one
CID 146009509
N-[5-(tert-butylamino)-2-pyridinyl]-2-fluorobenzamide
CID 113029972
1-(5-bromo-2-fluorophenyl)-2-fluoro-2-methylpropan-1-one
CID 126982063
tert-butyl 2-fluoro-5-formamidobenzoate
CID 168651707
methyl 2-fluoro-5-(pentylamino)benzoate
CID 43715336
2-(4-acetyl-3-fluoroanilino)-2-methylpropanoic acid
CID 58083478

Frequently Asked Questions

What is the IUPAC name of 1-[5-(tert-butylamino)-2-fluorophenyl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[5-(tert-butylamino)-2-fluorophenyl]-2,2-dimethylpropan-1-one (CID 171052927) is 1-[5-(tert-butylamino)-2-fluorophenyl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[5-(tert-butylamino)-2-fluorophenyl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[5-(tert-butylamino)-2-fluorophenyl]-2,2-dimethylpropan-1-one is CC(C)(C)Nc1ccc(F)c(C(=O)C(C)(C)C)c1.
What is the InChIKey of 1-[5-(tert-butylamino)-2-fluorophenyl]-2,2-dimethylpropan-1-one?
The InChIKey is IWSBCUXLSFCEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO/c1-14(2,3)13(18)11-9-10(7-8-12(11)16)17-15(4,5)6/h7-9,17H,1-6H3.
What are the key properties of 1-[5-(tert-butylamino)-2-fluorophenyl]-2,2-dimethylpropan-1-one?
1-[5-(tert-butylamino)-2-fluorophenyl]-2,2-dimethylpropan-1-one has a molecular weight of 251.34 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(tert-butylamino)-2-fluorophenyl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 171052927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).