1-(4-fluorophenyl)-4-(propan-2-ylamino)butan-2-one

C13H18FNO — CID 116556389

IUPAC1-(4-fluorophenyl)-4-(propan-2-ylamino)butan-2-one
SMILESCC(C)NCCC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C13H18FNO/c1-10(2)15-8-7-13(16)9-11-3-5-12(14)6-4-11/h3-6,10,15H,7-9H2,1-2H3
InChIKeyGCFRSLVFCKJCSJ-UHFFFAOYSA-N
MW223.29 g/mol
LogP2.33
Rot. Bonds6

About 1-(4-fluorophenyl)-4-(propan-2-ylamino)butan-2-one

1-(4-fluorophenyl)-4-(propan-2-ylamino)butan-2-one (PubChem CID 116556389) has the molecular formula C13H18FNO and a molecular weight of 223.29 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-(propan-2-ylamino)butan-2-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-(propan-2-ylamino)butan-2-one
PubChem CID116556389
Molecular FormulaC13H18FNO
Molecular Weight223.29 g/mol
Exact Mass223.14
IUPAC Name1-(4-fluorophenyl)-4-(propan-2-ylamino)butan-2-one
SMILESCC(C)NCCC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C13H18FNO/c1-10(2)15-8-7-13(16)9-11-3-5-12(14)6-4-11/h3-6,10,15H,7-9H2,1-2H3
InChIKeyGCFRSLVFCKJCSJ-UHFFFAOYSA-N
XLogP2.33
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-fluorophenyl)methyl]-3-(propan-2-ylamino)propanamide
CID 60852513
1-(2-bromo-5-fluorophenyl)-4-(propan-2-ylamino)butan-2-one
CID 116556409
N-[2-(4-fluorophenyl)ethyl]-3-(propan-2-ylamino)propanamide
CID 60852875
1-(4-tert-butylphenyl)-5-(propan-2-ylamino)pentan-2-one
CID 116558232
1-(3,5-difluorophenyl)-5-(propan-2-ylamino)pentan-2-one
CID 105411897
1-(3,4-difluorophenyl)-5-(propan-2-ylamino)pentan-2-one
CID 116558289
1-(4-fluorophenyl)pentane-2,4-dione
CID 57447744
1-(2-chloro-6-fluorophenyl)-4-(propan-2-ylamino)butan-2-one
CID 116556368
1-(4-fluorophenyl)-3-(methylamino)propan-2-one
CID 83636230
5,5,5-trifluoro-1-(4-fluorophenyl)pentan-2-one
CID 64565924
7-amino-1-(4-fluorophenyl)-5,5-dimethylheptan-2-one
CID 116574767
1-(ethylamino)-3-(4-fluorophenyl)propan-2-one
CID 116562482

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-(propan-2-ylamino)butan-2-one?
The IUPAC name of 1-(4-fluorophenyl)-4-(propan-2-ylamino)butan-2-one (CID 116556389) is 1-(4-fluorophenyl)-4-(propan-2-ylamino)butan-2-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-(propan-2-ylamino)butan-2-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-(propan-2-ylamino)butan-2-one is CC(C)NCCC(=O)Cc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-(propan-2-ylamino)butan-2-one?
The InChIKey is GCFRSLVFCKJCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO/c1-10(2)15-8-7-13(16)9-11-3-5-12(14)6-4-11/h3-6,10,15H,7-9H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-4-(propan-2-ylamino)butan-2-one?
1-(4-fluorophenyl)-4-(propan-2-ylamino)butan-2-one has a molecular weight of 223.29 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-(propan-2-ylamino)butan-2-one is sourced from PubChem (CID 116556389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).