2-benzylaniline;3,5-bis(trifluoromethyl)aniline;4-methoxyaniline

C28H27F6N3O — CID 159451197

IUPAC2-benzylaniline;3,5-bis(trifluoromethyl)aniline;4-methoxyaniline
SMILESCOc1ccc(N)cc1.Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Nc1ccccc1Cc1ccccc1
InChIInChI=1S/C13H13N.C8H5F6N.C7H9NO/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11;9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4;1-9-7-4-2-6(8)3-5-7/h1-9H,10,14H2;1-3H,15H2;2-5H,8H2,1H3
InChIKeyLTJZXKIALCTWED-UHFFFAOYSA-N
MW535.53 g/mol
LogP7.44
Rot. Bonds3

About 2-benzylaniline;3,5-bis(trifluoromethyl)aniline;4-methoxyaniline

2-benzylaniline;3,5-bis(trifluoromethyl)aniline;4-methoxyaniline (PubChem CID 159451197) has the molecular formula C28H27F6N3O and a molecular weight of 535.53 g/mol. Its IUPAC name is 2-benzylaniline;3,5-bis(trifluoromethyl)aniline;4-methoxyaniline.

Molecular Properties

Compound Name2-benzylaniline;3,5-bis(trifluoromethyl)aniline;4-methoxyaniline
PubChem CID159451197
Molecular FormulaC28H27F6N3O
Molecular Weight535.53 g/mol
Exact Mass535.21
IUPAC Name2-benzylaniline;3,5-bis(trifluoromethyl)aniline;4-methoxyaniline
SMILESCOc1ccc(N)cc1.Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Nc1ccccc1Cc1ccccc1
InChIInChI=1S/C13H13N.C8H5F6N.C7H9NO/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11;9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4;1-9-7-4-2-6(8)3-5-7/h1-9H,10,14H2;1-3H,15H2;2-5H,8H2,1H3
InChIKeyLTJZXKIALCTWED-UHFFFAOYSA-N
XLogP7.44
TPSA87.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.53
LogP ≤ 57.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzylaniline;3,5-bis(trifluoromethyl)aniline;4-methoxyaniline?
The IUPAC name of 2-benzylaniline;3,5-bis(trifluoromethyl)aniline;4-methoxyaniline (CID 159451197) is 2-benzylaniline;3,5-bis(trifluoromethyl)aniline;4-methoxyaniline.
What is the SMILES notation for 2-benzylaniline;3,5-bis(trifluoromethyl)aniline;4-methoxyaniline?
The canonical SMILES for 2-benzylaniline;3,5-bis(trifluoromethyl)aniline;4-methoxyaniline is COc1ccc(N)cc1.Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Nc1ccccc1Cc1ccccc1.
What is the InChIKey of 2-benzylaniline;3,5-bis(trifluoromethyl)aniline;4-methoxyaniline?
The InChIKey is LTJZXKIALCTWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N.C8H5F6N.C7H9NO/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11;9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4;1-9-7-4-2-6(8)3-5-7/h1-9H,10,14H2;1-3H,15H2;2-5H,8H2,1H3.
What are the key properties of 2-benzylaniline;3,5-bis(trifluoromethyl)aniline;4-methoxyaniline?
2-benzylaniline;3,5-bis(trifluoromethyl)aniline;4-methoxyaniline has a molecular weight of 535.53 g/mol, XLogP of 7.44, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylaniline;3,5-bis(trifluoromethyl)aniline;4-methoxyaniline is sourced from PubChem (CID 159451197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).