(3S)-3-(4-chloro-2-fluorophenyl)-4-(oxan-4-ylamino)butan-2-one

C15H19ClFNO2 — CID 66767479

IUPAC(3S)-3-(4-chloro-2-fluorophenyl)-4-(oxan-4-ylamino)butan-2-one
SMILESCC(=O)[C@H](CNC1CCOCC1)c1ccc(Cl)cc1F
InChIInChI=1S/C15H19ClFNO2/c1-10(19)14(9-18-12-4-6-20-7-5-12)13-3-2-11(16)8-15(13)17/h2-3,8,12,14,18H,4-7,9H2,1H3/t14-/m0/s1
InChIKeyDDVMQZAQOMWJFV-AWEZNQCLSA-N
MW299.77 g/mol
LogP2.92
Rot. Bonds5

About (3S)-3-(4-chloro-2-fluorophenyl)-4-(oxan-4-ylamino)butan-2-one

(3S)-3-(4-chloro-2-fluorophenyl)-4-(oxan-4-ylamino)butan-2-one (PubChem CID 66767479) has the molecular formula C15H19ClFNO2 and a molecular weight of 299.77 g/mol. Its IUPAC name is (3S)-3-(4-chloro-2-fluorophenyl)-4-(oxan-4-ylamino)butan-2-one.

Molecular Properties

Compound Name(3S)-3-(4-chloro-2-fluorophenyl)-4-(oxan-4-ylamino)butan-2-one
PubChem CID66767479
Molecular FormulaC15H19ClFNO2
Molecular Weight299.77 g/mol
Exact Mass299.11
IUPAC Name(3S)-3-(4-chloro-2-fluorophenyl)-4-(oxan-4-ylamino)butan-2-one
SMILESCC(=O)[C@H](CNC1CCOCC1)c1ccc(Cl)cc1F
InChIInChI=1S/C15H19ClFNO2/c1-10(19)14(9-18-12-4-6-20-7-5-12)13-3-2-11(16)8-15(13)17/h2-3,8,12,14,18H,4-7,9H2,1H3/t14-/m0/s1
InChIKeyDDVMQZAQOMWJFV-AWEZNQCLSA-N
XLogP2.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.77
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chloro-2-fluorophenyl)-4-(oxan-4-ylamino)butan-2-one?
The IUPAC name of (3S)-3-(4-chloro-2-fluorophenyl)-4-(oxan-4-ylamino)butan-2-one (CID 66767479) is (3S)-3-(4-chloro-2-fluorophenyl)-4-(oxan-4-ylamino)butan-2-one.
What is the SMILES notation for (3S)-3-(4-chloro-2-fluorophenyl)-4-(oxan-4-ylamino)butan-2-one?
The canonical SMILES for (3S)-3-(4-chloro-2-fluorophenyl)-4-(oxan-4-ylamino)butan-2-one is CC(=O)[C@H](CNC1CCOCC1)c1ccc(Cl)cc1F.
What is the InChIKey of (3S)-3-(4-chloro-2-fluorophenyl)-4-(oxan-4-ylamino)butan-2-one?
The InChIKey is DDVMQZAQOMWJFV-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H19ClFNO2/c1-10(19)14(9-18-12-4-6-20-7-5-12)13-3-2-11(16)8-15(13)17/h2-3,8,12,14,18H,4-7,9H2,1H3/t14-/m0/s1.
What are the key properties of (3S)-3-(4-chloro-2-fluorophenyl)-4-(oxan-4-ylamino)butan-2-one?
(3S)-3-(4-chloro-2-fluorophenyl)-4-(oxan-4-ylamino)butan-2-one has a molecular weight of 299.77 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chloro-2-fluorophenyl)-4-(oxan-4-ylamino)butan-2-one is sourced from PubChem (CID 66767479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).