1-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)ethanone

C11H13ClFNO — CID 82474239

IUPAC1-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)ethanone
SMILESCC(C)NCC(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H13ClFNO/c1-7(2)14-6-11(15)8-3-4-10(13)9(12)5-8/h3-5,7,14H,6H2,1-2H3
InChIKeyZXVTWPQRFIUCJA-UHFFFAOYSA-N
MW229.68 g/mol
LogP2.66
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)ethanone

1-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)ethanone (PubChem CID 82474239) has the molecular formula C11H13ClFNO and a molecular weight of 229.68 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)ethanone.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)ethanone
PubChem CID82474239
Molecular FormulaC11H13ClFNO
Molecular Weight229.68 g/mol
Exact Mass229.07
IUPAC Name1-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)ethanone
SMILESCC(C)NCC(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H13ClFNO/c1-7(2)14-6-11(15)8-3-4-10(13)9(12)5-8/h3-5,7,14H,6H2,1-2H3
InChIKeyZXVTWPQRFIUCJA-UHFFFAOYSA-N
XLogP2.66
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.68
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 69156717
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1-(3-chloro-4-fluorophenyl)-2-(dimethylamino)ethanone
CID 126971234
1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutane-1,3-dione
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1-(3-chloro-4-fluorophenyl)-4-methylpent-4-en-1-one
CID 114473551
1-(6-amino-5-chloro-3-pyridinyl)-2-(propan-2-ylamino)ethanone
CID 14371385
bis(3-chloro-4-fluorophenyl)methanone
CID 2740703
methyl 2-[1-(3-chloro-4-fluorophenyl)ethylamino]acetate
CID 43200173
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2-[(3-chloro-4-fluorobenzoyl)amino]acetic acid
CID 80502677

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)ethanone?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)ethanone (CID 82474239) is 1-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)ethanone.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)ethanone?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)ethanone is CC(C)NCC(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)ethanone?
The InChIKey is ZXVTWPQRFIUCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO/c1-7(2)14-6-11(15)8-3-4-10(13)9(12)5-8/h3-5,7,14H,6H2,1-2H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)ethanone?
1-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)ethanone has a molecular weight of 229.68 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)ethanone is sourced from PubChem (CID 82474239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).