(E)-2-phenylmethoxy-N-pyrrolidin-1-yl-2-(trifluoromethyl)nonan-1-imine

C21H31F3N2O — CID 10833916

IUPAC(E)-2-phenylmethoxy-N-pyrrolidin-1-yl-2-(trifluoromethyl)nonan-1-imine
SMILESCCCCCCCC(/C=N/N1CCCC1)(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C21H31F3N2O/c1-2-3-4-5-9-14-20(21(22,23)24,18-25-26-15-10-11-16-26)27-17-19-12-7-6-8-13-19/h6-8,12-13,18H,2-5,9-11,14-17H2,1H3/b25-18+
InChIKeyKDPQAECVTIPPDT-XIEYBQDHSA-N
MW384.49 g/mol
LogP5.95
Rot. Bonds11

About (E)-2-phenylmethoxy-N-pyrrolidin-1-yl-2-(trifluoromethyl)nonan-1-imine

(E)-2-phenylmethoxy-N-pyrrolidin-1-yl-2-(trifluoromethyl)nonan-1-imine (PubChem CID 10833916) has the molecular formula C21H31F3N2O and a molecular weight of 384.49 g/mol. Its IUPAC name is (E)-2-phenylmethoxy-N-pyrrolidin-1-yl-2-(trifluoromethyl)nonan-1-imine.

Molecular Properties

Compound Name(E)-2-phenylmethoxy-N-pyrrolidin-1-yl-2-(trifluoromethyl)nonan-1-imine
PubChem CID10833916
Molecular FormulaC21H31F3N2O
Molecular Weight384.49 g/mol
Exact Mass384.24
IUPAC Name(E)-2-phenylmethoxy-N-pyrrolidin-1-yl-2-(trifluoromethyl)nonan-1-imine
SMILESCCCCCCCC(/C=N/N1CCCC1)(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C21H31F3N2O/c1-2-3-4-5-9-14-20(21(22,23)24,18-25-26-15-10-11-16-26)27-17-19-12-7-6-8-13-19/h6-8,12-13,18H,2-5,9-11,14-17H2,1H3/b25-18+
InChIKeyKDPQAECVTIPPDT-XIEYBQDHSA-N
XLogP5.95
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.49
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2R,3E)-1,1,1-trifluoro-3-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-2-methylpropan-2-ol
CID 177556163
(E)-3,3,3-trifluoro-2-methoxy-2-phenyl-N-pyrrolidin-1-ylpropan-1-imine
CID 10613190
(E)-3,3,3-trifluoro-2-methyl-2-phenylmethoxy-N-pyrrolidin-1-ylpropan-1-imine
CID 10732971
N-[(E)-[(2R)-3,3-difluoro-3-phenyl-2-phenylmethoxypropylidene]amino]-N-methylmethanamine
CID 15038954
N-[(E)-[(2R)-3,3-difluoro-2-phenylmethoxybutylidene]amino]-N-methylmethanamine
CID 15038955
(E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylmethoxybutan-1-imine
CID 24905695
N-methyl-N-[(E)-2-phenylmethoxyheptylideneamino]methanamine
CID 134877010
(3E)-1,1,1-trifluoro-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2-phenylpropan-2-ol
CID 10567403
(E)-2-benzyl-3,3,3-trifluoro-2-phenylmethoxy-N-pyrrolidin-1-ylpropan-1-imine
CID 10571562
(3E)-1,1,1-trifluoro-3-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-2-phenylpropan-2-ol
CID 10595452
(E)-2-benzyl-3,3,3-trifluoro-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-imine
CID 10719380
(E)-3,3,3-trifluoro-2-phenyl-2-phenylmethoxy-N-pyrrolidin-1-ylpropan-1-imine
CID 10832478

Frequently Asked Questions

What is the IUPAC name of (E)-2-phenylmethoxy-N-pyrrolidin-1-yl-2-(trifluoromethyl)nonan-1-imine?
The IUPAC name of (E)-2-phenylmethoxy-N-pyrrolidin-1-yl-2-(trifluoromethyl)nonan-1-imine (CID 10833916) is (E)-2-phenylmethoxy-N-pyrrolidin-1-yl-2-(trifluoromethyl)nonan-1-imine.
What is the SMILES notation for (E)-2-phenylmethoxy-N-pyrrolidin-1-yl-2-(trifluoromethyl)nonan-1-imine?
The canonical SMILES for (E)-2-phenylmethoxy-N-pyrrolidin-1-yl-2-(trifluoromethyl)nonan-1-imine is CCCCCCCC(/C=N/N1CCCC1)(OCc1ccccc1)C(F)(F)F.
What is the InChIKey of (E)-2-phenylmethoxy-N-pyrrolidin-1-yl-2-(trifluoromethyl)nonan-1-imine?
The InChIKey is KDPQAECVTIPPDT-XIEYBQDHSA-N. The full InChI is InChI=1S/C21H31F3N2O/c1-2-3-4-5-9-14-20(21(22,23)24,18-25-26-15-10-11-16-26)27-17-19-12-7-6-8-13-19/h6-8,12-13,18H,2-5,9-11,14-17H2,1H3/b25-18+.
What are the key properties of (E)-2-phenylmethoxy-N-pyrrolidin-1-yl-2-(trifluoromethyl)nonan-1-imine?
(E)-2-phenylmethoxy-N-pyrrolidin-1-yl-2-(trifluoromethyl)nonan-1-imine has a molecular weight of 384.49 g/mol, XLogP of 5.95, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-phenylmethoxy-N-pyrrolidin-1-yl-2-(trifluoromethyl)nonan-1-imine is sourced from PubChem (CID 10833916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).