(5S,7S)-N,N-dimethyl-5-[4-nitro-3-(trifluoromethyl)phenoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine

C20H21F3N2O3 — CID 3055546

IUPAC(5S,7S)-N,N-dimethyl-5-[4-nitro-3-(trifluoromethyl)phenoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine
SMILESCN(C)[C@H]1CCc2ccccc2[C@@H](Oc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1
InChIInChI=1S/C20H21F3N2O3/c1-24(2)14-8-7-13-5-3-4-6-16(13)19(11-14)28-15-9-10-18(25(26)27)17(12-15)20(21,22)23/h3-6,9-10,12,14,19H,7-8,11H2,1-2H3/t14-,19-/m0/s1
InChIKeyRCWDYEBPBUXFGL-LIRRHRJNSA-N
MW394.39 g/mol
LogP5.00
Rot. Bonds4

About (5S,7S)-N,N-dimethyl-5-[4-nitro-3-(trifluoromethyl)phenoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine

(5S,7S)-N,N-dimethyl-5-[4-nitro-3-(trifluoromethyl)phenoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine (PubChem CID 3055546) has the molecular formula C20H21F3N2O3 and a molecular weight of 394.39 g/mol. Its IUPAC name is (5S,7S)-N,N-dimethyl-5-[4-nitro-3-(trifluoromethyl)phenoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine.

Molecular Properties

Compound Name(5S,7S)-N,N-dimethyl-5-[4-nitro-3-(trifluoromethyl)phenoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine
PubChem CID3055546
Molecular FormulaC20H21F3N2O3
Molecular Weight394.39 g/mol
Exact Mass394.15
IUPAC Name(5S,7S)-N,N-dimethyl-5-[4-nitro-3-(trifluoromethyl)phenoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine
SMILESCN(C)[C@H]1CCc2ccccc2[C@@H](Oc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1
InChIInChI=1S/C20H21F3N2O3/c1-24(2)14-8-7-13-5-3-4-6-16(13)19(11-14)28-15-9-10-18(25(26)27)17(12-15)20(21,22)23/h3-6,9-10,12,14,19H,7-8,11H2,1-2H3/t14-,19-/m0/s1
InChIKeyRCWDYEBPBUXFGL-LIRRHRJNSA-N
XLogP5.00
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.39
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 (5S,7S)-N,N-dimethyl-5-[4-nitro-3-(trifluoromethyl)phenoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine?
The IUPAC name of (5S,7S)-N,N-dimethyl-5-[4-nitro-3-(trifluoromethyl)phenoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine (CID 3055546) is (5S,7S)-N,N-dimethyl-5-[4-nitro-3-(trifluoromethyl)phenoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine.
What is the SMILES notation for (5S,7S)-N,N-dimethyl-5-[4-nitro-3-(trifluoromethyl)phenoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine?
The canonical SMILES for (5S,7S)-N,N-dimethyl-5-[4-nitro-3-(trifluoromethyl)phenoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine is CN(C)[C@H]1CCc2ccccc2[C@@H](Oc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1.
What is the InChIKey of (5S,7S)-N,N-dimethyl-5-[4-nitro-3-(trifluoromethyl)phenoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine?
The InChIKey is RCWDYEBPBUXFGL-LIRRHRJNSA-N. The full InChI is InChI=1S/C20H21F3N2O3/c1-24(2)14-8-7-13-5-3-4-6-16(13)19(11-14)28-15-9-10-18(25(26)27)17(12-15)20(21,22)23/h3-6,9-10,12,14,19H,7-8,11H2,1-2H3/t14-,19-/m0/s1.
What are the key properties of (5S,7S)-N,N-dimethyl-5-[4-nitro-3-(trifluoromethyl)phenoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine?
(5S,7S)-N,N-dimethyl-5-[4-nitro-3-(trifluoromethyl)phenoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine has a molecular weight of 394.39 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-N,N-dimethyl-5-[4-nitro-3-(trifluoromethyl)phenoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine is sourced from PubChem (CID 3055546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).