N-[(3-chlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)aniline

C15H13ClF3NO — CID 43689179

IUPACN-[(3-chlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)aniline
SMILESFC(F)(F)COc1ccccc1NCc1cccc(Cl)c1
InChIInChI=1S/C15H13ClF3NO/c16-12-5-3-4-11(8-12)9-20-13-6-1-2-7-14(13)21-10-15(17,18)19/h1-8,20H,9-10H2
InChIKeyGAHGHKKAFNNKBD-UHFFFAOYSA-N
MW315.72 g/mol
LogP4.89
Rot. Bonds5

About N-[(3-chlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)aniline

N-[(3-chlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)aniline (PubChem CID 43689179) has the molecular formula C15H13ClF3NO and a molecular weight of 315.72 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)aniline.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)aniline
PubChem CID43689179
Molecular FormulaC15H13ClF3NO
Molecular Weight315.72 g/mol
Exact Mass315.06
IUPAC NameN-[(3-chlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)aniline
SMILESFC(F)(F)COc1ccccc1NCc1cccc(Cl)c1
InChIInChI=1S/C15H13ClF3NO/c16-12-5-3-4-11(8-12)9-20-13-6-1-2-7-14(13)21-10-15(17,18)19/h1-8,20H,9-10H2
InChIKeyGAHGHKKAFNNKBD-UHFFFAOYSA-N
XLogP4.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.72
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)aniline?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)aniline (CID 43689179) is N-[(3-chlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)aniline.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)aniline?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)aniline is FC(F)(F)COc1ccccc1NCc1cccc(Cl)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)aniline?
The InChIKey is GAHGHKKAFNNKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3NO/c16-12-5-3-4-11(8-12)9-20-13-6-1-2-7-14(13)21-10-15(17,18)19/h1-8,20H,9-10H2.
What are the key properties of N-[(3-chlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)aniline?
N-[(3-chlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)aniline has a molecular weight of 315.72 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)aniline is sourced from PubChem (CID 43689179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).