3-amino-1-(2-chloro-5-fluorophenyl)-3-phenylbutan-2-one

C16H15ClFNO — CID 102622094

IUPAC3-amino-1-(2-chloro-5-fluorophenyl)-3-phenylbutan-2-one
SMILESCC(N)(C(=O)Cc1cc(F)ccc1Cl)c1ccccc1
InChIInChI=1S/C16H15ClFNO/c1-16(19,12-5-3-2-4-6-12)15(20)10-11-9-13(18)7-8-14(11)17/h2-9H,10,19H2,1H3
InChIKeyPCILIADSXHALAD-UHFFFAOYSA-N
MW291.75 g/mol
LogP3.46
Rot. Bonds4

About 3-amino-1-(2-chloro-5-fluorophenyl)-3-phenylbutan-2-one

3-amino-1-(2-chloro-5-fluorophenyl)-3-phenylbutan-2-one (PubChem CID 102622094) has the molecular formula C16H15ClFNO and a molecular weight of 291.75 g/mol. Its IUPAC name is 3-amino-1-(2-chloro-5-fluorophenyl)-3-phenylbutan-2-one.

Molecular Properties

Compound Name3-amino-1-(2-chloro-5-fluorophenyl)-3-phenylbutan-2-one
PubChem CID102622094
Molecular FormulaC16H15ClFNO
Molecular Weight291.75 g/mol
Exact Mass291.08
IUPAC Name3-amino-1-(2-chloro-5-fluorophenyl)-3-phenylbutan-2-one
SMILESCC(N)(C(=O)Cc1cc(F)ccc1Cl)c1ccccc1
InChIInChI=1S/C16H15ClFNO/c1-16(19,12-5-3-2-4-6-12)15(20)10-11-9-13(18)7-8-14(11)17/h2-9H,10,19H2,1H3
InChIKeyPCILIADSXHALAD-UHFFFAOYSA-N
XLogP3.46
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.75
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-chloro-5-fluorophenyl)-3-phenylbutan-2-one?
The IUPAC name of 3-amino-1-(2-chloro-5-fluorophenyl)-3-phenylbutan-2-one (CID 102622094) is 3-amino-1-(2-chloro-5-fluorophenyl)-3-phenylbutan-2-one.
What is the SMILES notation for 3-amino-1-(2-chloro-5-fluorophenyl)-3-phenylbutan-2-one?
The canonical SMILES for 3-amino-1-(2-chloro-5-fluorophenyl)-3-phenylbutan-2-one is CC(N)(C(=O)Cc1cc(F)ccc1Cl)c1ccccc1.
What is the InChIKey of 3-amino-1-(2-chloro-5-fluorophenyl)-3-phenylbutan-2-one?
The InChIKey is PCILIADSXHALAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO/c1-16(19,12-5-3-2-4-6-12)15(20)10-11-9-13(18)7-8-14(11)17/h2-9H,10,19H2,1H3.
What are the key properties of 3-amino-1-(2-chloro-5-fluorophenyl)-3-phenylbutan-2-one?
3-amino-1-(2-chloro-5-fluorophenyl)-3-phenylbutan-2-one has a molecular weight of 291.75 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2-chloro-5-fluorophenyl)-3-phenylbutan-2-one is sourced from PubChem (CID 102622094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).