N-[(3S)-2-[tert-butyl(dimethyl)silyl]oxypenta-1,4-dien-3-yl]-3-methoxy-5-(trifluoromethyl)aniline

C19H28F3NO2Si — CID 134813835

IUPACN-[(3S)-2-[tert-butyl(dimethyl)silyl]oxypenta-1,4-dien-3-yl]-3-methoxy-5-(trifluoromethyl)aniline
SMILESC=C[C@H](Nc1cc(OC)cc(C(F)(F)F)c1)C(=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H28F3NO2Si/c1-9-17(13(2)25-26(7,8)18(3,4)5)23-15-10-14(19(20,21)22)11-16(12-15)24-6/h9-12,17,23H,1-2H2,3-8H3/t17-/m0/s1
InChIKeyUMQPBLFHZLSFFI-KRWDZBQOSA-N
MW387.52 g/mol
LogP6.22
Rot. Bonds7

About N-[(3S)-2-[tert-butyl(dimethyl)silyl]oxypenta-1,4-dien-3-yl]-3-methoxy-5-(trifluoromethyl)aniline

N-[(3S)-2-[tert-butyl(dimethyl)silyl]oxypenta-1,4-dien-3-yl]-3-methoxy-5-(trifluoromethyl)aniline (PubChem CID 134813835) has the molecular formula C19H28F3NO2Si and a molecular weight of 387.52 g/mol. Its IUPAC name is N-[(3S)-2-[tert-butyl(dimethyl)silyl]oxypenta-1,4-dien-3-yl]-3-methoxy-5-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(3S)-2-[tert-butyl(dimethyl)silyl]oxypenta-1,4-dien-3-yl]-3-methoxy-5-(trifluoromethyl)aniline
PubChem CID134813835
Molecular FormulaC19H28F3NO2Si
Molecular Weight387.52 g/mol
Exact Mass387.18
IUPAC NameN-[(3S)-2-[tert-butyl(dimethyl)silyl]oxypenta-1,4-dien-3-yl]-3-methoxy-5-(trifluoromethyl)aniline
SMILESC=C[C@H](Nc1cc(OC)cc(C(F)(F)F)c1)C(=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H28F3NO2Si/c1-9-17(13(2)25-26(7,8)18(3,4)5)23-15-10-14(19(20,21)22)11-16(12-15)24-6/h9-12,17,23H,1-2H2,3-8H3/t17-/m0/s1
InChIKeyUMQPBLFHZLSFFI-KRWDZBQOSA-N
XLogP6.22
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.52
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2-[tert-butyl(dimethyl)silyl]oxypenta-1,4-dien-3-yl]-3-methoxy-5-(trifluoromethyl)aniline?
The IUPAC name of N-[(3S)-2-[tert-butyl(dimethyl)silyl]oxypenta-1,4-dien-3-yl]-3-methoxy-5-(trifluoromethyl)aniline (CID 134813835) is N-[(3S)-2-[tert-butyl(dimethyl)silyl]oxypenta-1,4-dien-3-yl]-3-methoxy-5-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(3S)-2-[tert-butyl(dimethyl)silyl]oxypenta-1,4-dien-3-yl]-3-methoxy-5-(trifluoromethyl)aniline?
The canonical SMILES for N-[(3S)-2-[tert-butyl(dimethyl)silyl]oxypenta-1,4-dien-3-yl]-3-methoxy-5-(trifluoromethyl)aniline is C=C[C@H](Nc1cc(OC)cc(C(F)(F)F)c1)C(=C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of N-[(3S)-2-[tert-butyl(dimethyl)silyl]oxypenta-1,4-dien-3-yl]-3-methoxy-5-(trifluoromethyl)aniline?
The InChIKey is UMQPBLFHZLSFFI-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H28F3NO2Si/c1-9-17(13(2)25-26(7,8)18(3,4)5)23-15-10-14(19(20,21)22)11-16(12-15)24-6/h9-12,17,23H,1-2H2,3-8H3/t17-/m0/s1.
What are the key properties of N-[(3S)-2-[tert-butyl(dimethyl)silyl]oxypenta-1,4-dien-3-yl]-3-methoxy-5-(trifluoromethyl)aniline?
N-[(3S)-2-[tert-butyl(dimethyl)silyl]oxypenta-1,4-dien-3-yl]-3-methoxy-5-(trifluoromethyl)aniline has a molecular weight of 387.52 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2-[tert-butyl(dimethyl)silyl]oxypenta-1,4-dien-3-yl]-3-methoxy-5-(trifluoromethyl)aniline is sourced from PubChem (CID 134813835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).