1,1,1-trifluoro-N-[fluoro(trifluoromethyl)amino]-N-(N-phenylanilino)methanamine

C14H10F7N3 — CID 134984916

IUPAC1,1,1-trifluoro-N-[fluoro(trifluoromethyl)amino]-N-(N-phenylanilino)methanamine
SMILESFN(N(N(c1ccccc1)c1ccccc1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H10F7N3/c15-13(16,17)23(21)24(14(18,19)20)22(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
InChIKeyANCGCKLTYIJVGT-UHFFFAOYSA-N
MW353.24 g/mol
LogP5.18
Rot. Bonds4

About 1,1,1-trifluoro-N-[fluoro(trifluoromethyl)amino]-N-(N-phenylanilino)methanamine

1,1,1-trifluoro-N-[fluoro(trifluoromethyl)amino]-N-(N-phenylanilino)methanamine (PubChem CID 134984916) has the molecular formula C14H10F7N3 and a molecular weight of 353.24 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[fluoro(trifluoromethyl)amino]-N-(N-phenylanilino)methanamine.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[fluoro(trifluoromethyl)amino]-N-(N-phenylanilino)methanamine
PubChem CID134984916
Molecular FormulaC14H10F7N3
Molecular Weight353.24 g/mol
Exact Mass353.08
IUPAC Name1,1,1-trifluoro-N-[fluoro(trifluoromethyl)amino]-N-(N-phenylanilino)methanamine
SMILESFN(N(N(c1ccccc1)c1ccccc1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H10F7N3/c15-13(16,17)23(21)24(14(18,19)20)22(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
InChIKeyANCGCKLTYIJVGT-UHFFFAOYSA-N
XLogP5.18
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.24
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[fluoro(trifluoromethyl)amino]-N-(N-phenylanilino)methanamine?
The IUPAC name of 1,1,1-trifluoro-N-[fluoro(trifluoromethyl)amino]-N-(N-phenylanilino)methanamine (CID 134984916) is 1,1,1-trifluoro-N-[fluoro(trifluoromethyl)amino]-N-(N-phenylanilino)methanamine.
What is the SMILES notation for 1,1,1-trifluoro-N-[fluoro(trifluoromethyl)amino]-N-(N-phenylanilino)methanamine?
The canonical SMILES for 1,1,1-trifluoro-N-[fluoro(trifluoromethyl)amino]-N-(N-phenylanilino)methanamine is FN(N(N(c1ccccc1)c1ccccc1)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[fluoro(trifluoromethyl)amino]-N-(N-phenylanilino)methanamine?
The InChIKey is ANCGCKLTYIJVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F7N3/c15-13(16,17)23(21)24(14(18,19)20)22(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H.
What are the key properties of 1,1,1-trifluoro-N-[fluoro(trifluoromethyl)amino]-N-(N-phenylanilino)methanamine?
1,1,1-trifluoro-N-[fluoro(trifluoromethyl)amino]-N-(N-phenylanilino)methanamine has a molecular weight of 353.24 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[fluoro(trifluoromethyl)amino]-N-(N-phenylanilino)methanamine is sourced from PubChem (CID 134984916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).