N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]octanamide

C22H28F3N3O — CID 154663591

IUPACN-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]octanamide
SMILESCCCCCCCC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)cc2)cc1N
InChIInChI=1S/C22H28F3N3O/c1-2-3-4-5-6-7-21(29)28-20-13-12-18(14-19(20)26)27-15-16-8-10-17(11-9-16)22(23,24)25/h8-14,27H,2-7,15,26H2,1H3,(H,28,29)
InChIKeyXMTJNBHGNKHGIY-UHFFFAOYSA-N
MW407.48 g/mol
LogP6.20
Rot. Bonds10

About N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]octanamide

N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]octanamide (PubChem CID 154663591) has the molecular formula C22H28F3N3O and a molecular weight of 407.48 g/mol. Its IUPAC name is N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]octanamide.

Molecular Properties

Compound NameN-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]octanamide
PubChem CID154663591
Molecular FormulaC22H28F3N3O
Molecular Weight407.48 g/mol
Exact Mass407.22
IUPAC NameN-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]octanamide
SMILESCCCCCCCC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)cc2)cc1N
InChIInChI=1S/C22H28F3N3O/c1-2-3-4-5-6-7-21(29)28-20-13-12-18(14-19(20)26)27-15-16-8-10-17(11-9-16)22(23,24)25/h8-14,27H,2-7,15,26H2,1H3,(H,28,29)
InChIKeyXMTJNBHGNKHGIY-UHFFFAOYSA-N
XLogP6.20
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.48
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]octanamide?
The IUPAC name of N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]octanamide (CID 154663591) is N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]octanamide.
What is the SMILES notation for N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]octanamide?
The canonical SMILES for N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]octanamide is CCCCCCCC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)cc2)cc1N.
What is the InChIKey of N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]octanamide?
The InChIKey is XMTJNBHGNKHGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3O/c1-2-3-4-5-6-7-21(29)28-20-13-12-18(14-19(20)26)27-15-16-8-10-17(11-9-16)22(23,24)25/h8-14,27H,2-7,15,26H2,1H3,(H,28,29).
What are the key properties of N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]octanamide?
N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]octanamide has a molecular weight of 407.48 g/mol, XLogP of 6.20, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]octanamide is sourced from PubChem (CID 154663591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).