1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclopropylmethylamino)ethanone

C13H14ClF3N2O — CID 13355609

IUPAC1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclopropylmethylamino)ethanone
SMILESNc1c(Cl)cc(C(=O)CNCC2CC2)cc1C(F)(F)F
InChIInChI=1S/C13H14ClF3N2O/c14-10-4-8(3-9(12(10)18)13(15,16)17)11(20)6-19-5-7-1-2-7/h3-4,7,19H,1-2,5-6,18H2
InChIKeyJKZJEPZRAXMWKU-UHFFFAOYSA-N
MW306.72 g/mol
LogP3.12
Rot. Bonds5

About 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclopropylmethylamino)ethanone

1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclopropylmethylamino)ethanone (PubChem CID 13355609) has the molecular formula C13H14ClF3N2O and a molecular weight of 306.72 g/mol. Its IUPAC name is 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclopropylmethylamino)ethanone.

Molecular Properties

Compound Name1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclopropylmethylamino)ethanone
PubChem CID13355609
Molecular FormulaC13H14ClF3N2O
Molecular Weight306.72 g/mol
Exact Mass306.07
IUPAC Name1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclopropylmethylamino)ethanone
SMILESNc1c(Cl)cc(C(=O)CNCC2CC2)cc1C(F)(F)F
InChIInChI=1S/C13H14ClF3N2O/c14-10-4-8(3-9(12(10)18)13(15,16)17)11(20)6-19-5-7-1-2-7/h3-4,7,19H,1-2,5-6,18H2
InChIKeyJKZJEPZRAXMWKU-UHFFFAOYSA-N
XLogP3.12
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.72
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclopropylmethylamino)ethanone?
The IUPAC name of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclopropylmethylamino)ethanone (CID 13355609) is 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclopropylmethylamino)ethanone.
What is the SMILES notation for 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclopropylmethylamino)ethanone?
The canonical SMILES for 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclopropylmethylamino)ethanone is Nc1c(Cl)cc(C(=O)CNCC2CC2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclopropylmethylamino)ethanone?
The InChIKey is JKZJEPZRAXMWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N2O/c14-10-4-8(3-9(12(10)18)13(15,16)17)11(20)6-19-5-7-1-2-7/h3-4,7,19H,1-2,5-6,18H2.
What are the key properties of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclopropylmethylamino)ethanone?
1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclopropylmethylamino)ethanone has a molecular weight of 306.72 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclopropylmethylamino)ethanone is sourced from PubChem (CID 13355609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).