N-[(E)-[(2R)-3,3-difluoro-2-phenylmethoxybutylidene]amino]-N-methylmethanamine

C13H18F2N2O — CID 15038955

IUPACN-[(E)-[(2R)-3,3-difluoro-2-phenylmethoxybutylidene]amino]-N-methylmethanamine
SMILESCN(C)/N=C/[C@@H](OCc1ccccc1)C(C)(F)F
InChIInChI=1S/C13H18F2N2O/c1-13(14,15)12(9-16-17(2)3)18-10-11-7-5-4-6-8-11/h4-9,12H,10H2,1-3H3/b16-9+/t12-/m1/s1
InChIKeyORCDSOPUUHYPFR-GFQQVXNGSA-N
MW256.30 g/mol
LogP2.77
Rot. Bonds6

About N-[(E)-[(2R)-3,3-difluoro-2-phenylmethoxybutylidene]amino]-N-methylmethanamine

N-[(E)-[(2R)-3,3-difluoro-2-phenylmethoxybutylidene]amino]-N-methylmethanamine (PubChem CID 15038955) has the molecular formula C13H18F2N2O and a molecular weight of 256.30 g/mol. Its IUPAC name is N-[(E)-[(2R)-3,3-difluoro-2-phenylmethoxybutylidene]amino]-N-methylmethanamine.

Molecular Properties

Compound NameN-[(E)-[(2R)-3,3-difluoro-2-phenylmethoxybutylidene]amino]-N-methylmethanamine
PubChem CID15038955
Molecular FormulaC13H18F2N2O
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC NameN-[(E)-[(2R)-3,3-difluoro-2-phenylmethoxybutylidene]amino]-N-methylmethanamine
SMILESCN(C)/N=C/[C@@H](OCc1ccccc1)C(C)(F)F
InChIInChI=1S/C13H18F2N2O/c1-13(14,15)12(9-16-17(2)3)18-10-11-7-5-4-6-8-11/h4-9,12H,10H2,1-3H3/b16-9+/t12-/m1/s1
InChIKeyORCDSOPUUHYPFR-GFQQVXNGSA-N
XLogP2.77
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z,2R,3R)-N-methoxy-2,4-dimethyl-3-phenylmethoxypentan-1-imine
CID 6518409
(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
(E,2R)-3,3-difluoro-N,2-bis(phenylmethoxy)butan-1-imine
CID 15038957
(NZ)-N-[3-[(3,4-difluorophenyl)methoxy]hex-5-enylidene]hydroxylamine
CID 57827691
(4-fluorophenyl)methyl (1Z)-N-methylidenepropanehydrazonate
CID 130371570
(NE)-N-[3-[(3,4-difluorophenyl)methoxy]hex-5-enylidene]hydroxylamine
CID 143834759
N-[(2S)-2-(4-fluorobut-3-en-2-yloxy)-2-(2-fluorophenyl)ethylidene]hydroxylamine
CID 173435371
(3R)-3-[[3-(trifluoromethyl)phenyl]methoxy]butan-1-imine
CID 174617355
(NE)-N-[(2S)-2-phenylmethoxypropylidene]hydroxylamine
CID 11052224
4-benzyloxybutanal N-t-butylimine
CID 14283127

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(2R)-3,3-difluoro-2-phenylmethoxybutylidene]amino]-N-methylmethanamine?
The IUPAC name of N-[(E)-[(2R)-3,3-difluoro-2-phenylmethoxybutylidene]amino]-N-methylmethanamine (CID 15038955) is N-[(E)-[(2R)-3,3-difluoro-2-phenylmethoxybutylidene]amino]-N-methylmethanamine.
What is the SMILES notation for N-[(E)-[(2R)-3,3-difluoro-2-phenylmethoxybutylidene]amino]-N-methylmethanamine?
The canonical SMILES for N-[(E)-[(2R)-3,3-difluoro-2-phenylmethoxybutylidene]amino]-N-methylmethanamine is CN(C)/N=C/[C@@H](OCc1ccccc1)C(C)(F)F.
What is the InChIKey of N-[(E)-[(2R)-3,3-difluoro-2-phenylmethoxybutylidene]amino]-N-methylmethanamine?
The InChIKey is ORCDSOPUUHYPFR-GFQQVXNGSA-N. The full InChI is InChI=1S/C13H18F2N2O/c1-13(14,15)12(9-16-17(2)3)18-10-11-7-5-4-6-8-11/h4-9,12H,10H2,1-3H3/b16-9+/t12-/m1/s1.
What are the key properties of N-[(E)-[(2R)-3,3-difluoro-2-phenylmethoxybutylidene]amino]-N-methylmethanamine?
N-[(E)-[(2R)-3,3-difluoro-2-phenylmethoxybutylidene]amino]-N-methylmethanamine has a molecular weight of 256.30 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(2R)-3,3-difluoro-2-phenylmethoxybutylidene]amino]-N-methylmethanamine is sourced from PubChem (CID 15038955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).