(2R,4S,5R)-3,3-difluoro-4-(2-methoxyethoxymethoxy)-1,6-diphenylhexane-2,5-diamine

C22H30F2N2O3 — CID 59032202

IUPAC(2R,4S,5R)-3,3-difluoro-4-(2-methoxyethoxymethoxy)-1,6-diphenylhexane-2,5-diamine
SMILESCOCCOCO[C@@H]([C@H](N)Cc1ccccc1)C(F)(F)[C@H](N)Cc1ccccc1
InChIInChI=1S/C22H30F2N2O3/c1-27-12-13-28-16-29-21(19(25)14-17-8-4-2-5-9-17)22(23,24)20(26)15-18-10-6-3-7-11-18/h2-11,19-21H,12-16,25-26H2,1H3/t19-,20-,21+/m1/s1
InChIKeyFONKOASQZBCBGR-NJYVYQBISA-N
MW408.49 g/mol
LogP2.77
Rot. Bonds13

About (2R,4S,5R)-3,3-difluoro-4-(2-methoxyethoxymethoxy)-1,6-diphenylhexane-2,5-diamine

(2R,4S,5R)-3,3-difluoro-4-(2-methoxyethoxymethoxy)-1,6-diphenylhexane-2,5-diamine (PubChem CID 59032202) has the molecular formula C22H30F2N2O3 and a molecular weight of 408.49 g/mol. Its IUPAC name is (2R,4S,5R)-3,3-difluoro-4-(2-methoxyethoxymethoxy)-1,6-diphenylhexane-2,5-diamine.

Molecular Properties

Compound Name(2R,4S,5R)-3,3-difluoro-4-(2-methoxyethoxymethoxy)-1,6-diphenylhexane-2,5-diamine
PubChem CID59032202
Molecular FormulaC22H30F2N2O3
Molecular Weight408.49 g/mol
Exact Mass408.22
IUPAC Name(2R,4S,5R)-3,3-difluoro-4-(2-methoxyethoxymethoxy)-1,6-diphenylhexane-2,5-diamine
SMILESCOCCOCO[C@@H]([C@H](N)Cc1ccccc1)C(F)(F)[C@H](N)Cc1ccccc1
InChIInChI=1S/C22H30F2N2O3/c1-27-12-13-28-16-29-21(19(25)14-17-8-4-2-5-9-17)22(23,24)20(26)15-18-10-6-3-7-11-18/h2-11,19-21H,12-16,25-26H2,1H3/t19-,20-,21+/m1/s1
InChIKeyFONKOASQZBCBGR-NJYVYQBISA-N
XLogP2.77
TPSA79.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2,5-Diamino-4,4-difluoro-1,6-diphenyl-hexan-3-ol
CID 3011052
N-[(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide
CID 12067247
N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(1R)-2-phenyl-1-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide
CID 12067248
N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide
CID 12067249
(2S,3R,5S)-2,5-diamino-4,4-difluoro-1,6-diphenylhexan-3-ol
CID 14777527
1,1-Bis(4-fluorophenyl)-3-methoxymethoxy-1,2-propanediamine
CID 22054823
(2R)-1-azido-1,1-bis(4-fluorophenyl)-3-(methoxymethoxy)-2-propanamine
CID 44139230
(2R)-1,1-bis(4-fluorophenyl)-3-methoxymethoxy-1,2-propanediamine
CID 44139233
(4R,6S,7R)-4,7-dibenzyl-5,5-difluoro-6-(2-methoxyethoxymethoxy)-1,3-diazepan-2-one
CID 59032162
(2R,4S)-3,3-difluoro-4-(2-methoxyethoxymethoxy)-1,6-diphenylhexane-2,5-diamine
CID 59904109
N-[(1R)-1-[5-[(1R)-1-amino-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide
CID 59953195
N-[(1R)-1-[5-[(1R)-1-(butylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]-2,2,2-trifluoroacetamide
CID 59953202

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-3,3-difluoro-4-(2-methoxyethoxymethoxy)-1,6-diphenylhexane-2,5-diamine?
The IUPAC name of (2R,4S,5R)-3,3-difluoro-4-(2-methoxyethoxymethoxy)-1,6-diphenylhexane-2,5-diamine (CID 59032202) is (2R,4S,5R)-3,3-difluoro-4-(2-methoxyethoxymethoxy)-1,6-diphenylhexane-2,5-diamine.
What is the SMILES notation for (2R,4S,5R)-3,3-difluoro-4-(2-methoxyethoxymethoxy)-1,6-diphenylhexane-2,5-diamine?
The canonical SMILES for (2R,4S,5R)-3,3-difluoro-4-(2-methoxyethoxymethoxy)-1,6-diphenylhexane-2,5-diamine is COCCOCO[C@@H]([C@H](N)Cc1ccccc1)C(F)(F)[C@H](N)Cc1ccccc1.
What is the InChIKey of (2R,4S,5R)-3,3-difluoro-4-(2-methoxyethoxymethoxy)-1,6-diphenylhexane-2,5-diamine?
The InChIKey is FONKOASQZBCBGR-NJYVYQBISA-N. The full InChI is InChI=1S/C22H30F2N2O3/c1-27-12-13-28-16-29-21(19(25)14-17-8-4-2-5-9-17)22(23,24)20(26)15-18-10-6-3-7-11-18/h2-11,19-21H,12-16,25-26H2,1H3/t19-,20-,21+/m1/s1.
What are the key properties of (2R,4S,5R)-3,3-difluoro-4-(2-methoxyethoxymethoxy)-1,6-diphenylhexane-2,5-diamine?
(2R,4S,5R)-3,3-difluoro-4-(2-methoxyethoxymethoxy)-1,6-diphenylhexane-2,5-diamine has a molecular weight of 408.49 g/mol, XLogP of 2.77, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-3,3-difluoro-4-(2-methoxyethoxymethoxy)-1,6-diphenylhexane-2,5-diamine is sourced from PubChem (CID 59032202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).