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

C15H18ClF3N2O — CID 13355607

IUPAC1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclohexylamino)ethanone
SMILESNc1c(Cl)cc(C(=O)CNC2CCCCC2)cc1C(F)(F)F
InChIInChI=1S/C15H18ClF3N2O/c16-12-7-9(6-11(14(12)20)15(17,18)19)13(22)8-21-10-4-2-1-3-5-10/h6-7,10,21H,1-5,8,20H2
InChIKeyVXRYDMSNIVHIJP-UHFFFAOYSA-N
MW334.77 g/mol
LogP4.05
Rot. Bonds4

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

1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclohexylamino)ethanone (PubChem CID 13355607) has the molecular formula C15H18ClF3N2O and a molecular weight of 334.77 g/mol. Its IUPAC name is 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclohexylamino)ethanone.

Molecular Properties

Compound Name1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclohexylamino)ethanone
PubChem CID13355607
Molecular FormulaC15H18ClF3N2O
Molecular Weight334.77 g/mol
Exact Mass334.11
IUPAC Name1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclohexylamino)ethanone
SMILESNc1c(Cl)cc(C(=O)CNC2CCCCC2)cc1C(F)(F)F
InChIInChI=1S/C15H18ClF3N2O/c16-12-7-9(6-11(14(12)20)15(17,18)19)13(22)8-21-10-4-2-1-3-5-10/h6-7,10,21H,1-5,8,20H2
InChIKeyVXRYDMSNIVHIJP-UHFFFAOYSA-N
XLogP4.05
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.77
LogP ≤ 54.05
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-(cyclohexylamino)ethanone?
The IUPAC name of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclohexylamino)ethanone (CID 13355607) is 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclohexylamino)ethanone.
What is the SMILES notation for 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclohexylamino)ethanone?
The canonical SMILES for 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclohexylamino)ethanone is Nc1c(Cl)cc(C(=O)CNC2CCCCC2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclohexylamino)ethanone?
The InChIKey is VXRYDMSNIVHIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF3N2O/c16-12-7-9(6-11(14(12)20)15(17,18)19)13(22)8-21-10-4-2-1-3-5-10/h6-7,10,21H,1-5,8,20H2.
What are the key properties of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclohexylamino)ethanone?
1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclohexylamino)ethanone has a molecular weight of 334.77 g/mol, XLogP of 4.05, 4 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-(cyclohexylamino)ethanone is sourced from PubChem (CID 13355607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).