1-(4-tert-butylphenyl)-3-(4-ethylphenyl)-3-(3-fluoroanilino)propan-1-one

C27H30FNO — CID 5302265

IUPAC1-(4-tert-butylphenyl)-3-(4-ethylphenyl)-3-(3-fluoroanilino)propan-1-one
SMILESCCc1ccc(C(CC(=O)c2ccc(C(C)(C)C)cc2)Nc2cccc(F)c2)cc1
InChIInChI=1S/C27H30FNO/c1-5-19-9-11-20(12-10-19)25(29-24-8-6-7-23(28)17-24)18-26(30)21-13-15-22(16-14-21)27(2,3)4/h6-17,25,29H,5,18H2,1-4H3
InChIKeyBFUOJVOIQUHAKH-UHFFFAOYSA-N
MW403.54 g/mol
LogP7.11
Rot. Bonds7

About 1-(4-tert-butylphenyl)-3-(4-ethylphenyl)-3-(3-fluoroanilino)propan-1-one

1-(4-tert-butylphenyl)-3-(4-ethylphenyl)-3-(3-fluoroanilino)propan-1-one (PubChem CID 5302265) has the molecular formula C27H30FNO and a molecular weight of 403.54 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-(4-ethylphenyl)-3-(3-fluoroanilino)propan-1-one.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-(4-ethylphenyl)-3-(3-fluoroanilino)propan-1-one
PubChem CID5302265
Molecular FormulaC27H30FNO
Molecular Weight403.54 g/mol
Exact Mass403.23
IUPAC Name1-(4-tert-butylphenyl)-3-(4-ethylphenyl)-3-(3-fluoroanilino)propan-1-one
SMILESCCc1ccc(C(CC(=O)c2ccc(C(C)(C)C)cc2)Nc2cccc(F)c2)cc1
InChIInChI=1S/C27H30FNO/c1-5-19-9-11-20(12-10-19)25(29-24-8-6-7-23(28)17-24)18-26(30)21-13-15-22(16-14-21)27(2,3)4/h6-17,25,29H,5,18H2,1-4H3
InChIKeyBFUOJVOIQUHAKH-UHFFFAOYSA-N
XLogP7.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.54
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-tert-butylphenyl)-3-(4-ethylanilino)-3-(4-fluorophenyl)propan-1-one
CID 5303831
3-(4-tert-butylphenyl)-3-(4-chloroanilino)-1-(4-ethylphenyl)propan-1-one
CID 17138848
(3R)-3-(3-bromoanilino)-1-(4-tert-butylphenyl)-3-(4-methylsulfanylphenyl)propan-1-one
CID 40823312
(3R)-3-anilino-1-(4-ethylphenyl)-3-(4-methylsulfanylphenyl)propan-1-one
CID 39368809
3-(4-ethylanilino)-1-(4-ethylphenyl)-3-(4-iodophenyl)propan-1-one
CID 4010443
1-(4-tert-butylphenyl)-3-(3-fluoroanilino)propan-1-one
CID 17138754
(3R)-3-(4-butoxyphenyl)-1-(4-tert-butylphenyl)-3-(4-fluoroanilino)propan-1-one
CID 40823115
3-(3-chloroanilino)-3-(4-chlorophenyl)-1-(4-fluorophenyl)propan-1-one
CID 132593574
(3S)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-(3-methylanilino)propan-1-one
CID 40978401
3-(4-ethylanilino)-1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132593528
3-(3-bromoanilino)-1-(4-fluorophenyl)-3-phenylpropan-1-one
CID 2975163
N-[1-(4-ethylphenyl)ethyl]-3-fluoroaniline
CID 43104035

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-(4-ethylphenyl)-3-(3-fluoroanilino)propan-1-one?
The IUPAC name of 1-(4-tert-butylphenyl)-3-(4-ethylphenyl)-3-(3-fluoroanilino)propan-1-one (CID 5302265) is 1-(4-tert-butylphenyl)-3-(4-ethylphenyl)-3-(3-fluoroanilino)propan-1-one.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-(4-ethylphenyl)-3-(3-fluoroanilino)propan-1-one?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-(4-ethylphenyl)-3-(3-fluoroanilino)propan-1-one is CCc1ccc(C(CC(=O)c2ccc(C(C)(C)C)cc2)Nc2cccc(F)c2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-(4-ethylphenyl)-3-(3-fluoroanilino)propan-1-one?
The InChIKey is BFUOJVOIQUHAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO/c1-5-19-9-11-20(12-10-19)25(29-24-8-6-7-23(28)17-24)18-26(30)21-13-15-22(16-14-21)27(2,3)4/h6-17,25,29H,5,18H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)-3-(4-ethylphenyl)-3-(3-fluoroanilino)propan-1-one?
1-(4-tert-butylphenyl)-3-(4-ethylphenyl)-3-(3-fluoroanilino)propan-1-one has a molecular weight of 403.54 g/mol, XLogP of 7.11, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-(4-ethylphenyl)-3-(3-fluoroanilino)propan-1-one is sourced from PubChem (CID 5302265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).