(3R)-3-[4-(2,2,2-trifluoroethoxy)anilino]azepan-2-one

C14H17F3N2O2 — CID 51982995

IUPAC(3R)-3-[4-(2,2,2-trifluoroethoxy)anilino]azepan-2-one
SMILESO=C1NCCCC[C@H]1Nc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C14H17F3N2O2/c15-14(16,17)9-21-11-6-4-10(5-7-11)19-12-3-1-2-8-18-13(12)20/h4-7,12,19H,1-3,8-9H2,(H,18,20)/t12-/m1/s1
InChIKeyZRRCWMSLWXFOFJ-GFCCVEGCSA-N
MW302.30 g/mol
LogP2.71
Rot. Bonds4

About (3R)-3-[4-(2,2,2-trifluoroethoxy)anilino]azepan-2-one

(3R)-3-[4-(2,2,2-trifluoroethoxy)anilino]azepan-2-one (PubChem CID 51982995) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is (3R)-3-[4-(2,2,2-trifluoroethoxy)anilino]azepan-2-one.

Molecular Properties

Compound Name(3R)-3-[4-(2,2,2-trifluoroethoxy)anilino]azepan-2-one
PubChem CID51982995
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Name(3R)-3-[4-(2,2,2-trifluoroethoxy)anilino]azepan-2-one
SMILESO=C1NCCCC[C@H]1Nc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C14H17F3N2O2/c15-14(16,17)9-21-11-6-4-10(5-7-11)19-12-3-1-2-8-18-13(12)20/h4-7,12,19H,1-3,8-9H2,(H,18,20)/t12-/m1/s1
InChIKeyZRRCWMSLWXFOFJ-GFCCVEGCSA-N
XLogP2.71
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(2,2,2-trifluoroethoxy)anilino]azepan-2-one?
The IUPAC name of (3R)-3-[4-(2,2,2-trifluoroethoxy)anilino]azepan-2-one (CID 51982995) is (3R)-3-[4-(2,2,2-trifluoroethoxy)anilino]azepan-2-one.
What is the SMILES notation for (3R)-3-[4-(2,2,2-trifluoroethoxy)anilino]azepan-2-one?
The canonical SMILES for (3R)-3-[4-(2,2,2-trifluoroethoxy)anilino]azepan-2-one is O=C1NCCCC[C@H]1Nc1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of (3R)-3-[4-(2,2,2-trifluoroethoxy)anilino]azepan-2-one?
The InChIKey is ZRRCWMSLWXFOFJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c15-14(16,17)9-21-11-6-4-10(5-7-11)19-12-3-1-2-8-18-13(12)20/h4-7,12,19H,1-3,8-9H2,(H,18,20)/t12-/m1/s1.
What are the key properties of (3R)-3-[4-(2,2,2-trifluoroethoxy)anilino]azepan-2-one?
(3R)-3-[4-(2,2,2-trifluoroethoxy)anilino]azepan-2-one has a molecular weight of 302.30 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(2,2,2-trifluoroethoxy)anilino]azepan-2-one is sourced from PubChem (CID 51982995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).