(1R)-1-(4-chloro-3-fluorophenyl)-1-(5-methyloxolan-2-yl)ethanol;(3Z,5Z,6Z)-5-[1-(ethylideneamino)ethylidene]-3-methyldeca-3,6-dien-4-amine

C28H42ClFN2O2 — CID 145143643

IUPAC(1R)-1-(4-chloro-3-fluorophenyl)-1-(5-methyloxolan-2-yl)ethanol;(3Z,5Z,6Z)-5-[1-(ethylideneamino)ethylidene]-3-methyldeca-3,6-dien-4-amine
SMILESC/C=N/C(C)=C(/C=C\CCC)C(\N)=C(/C)CC.CC1CCC([C@](C)(O)c2ccc(Cl)c(F)c2)O1
InChIInChI=1S/C15H26N2.C13H16ClFO2/c1-6-9-10-11-14(13(5)17-8-3)15(16)12(4)7-2;1-8-3-6-12(17-8)13(2,16)9-4-5-10(14)11(15)7-9/h8,10-11H,6-7,9,16H2,1-5H3;4-5,7-8,12,16H,3,6H2,1-2H3/b11-10-,14-13-,15-12-,17-8+;/t;8?,12?,13-/m.1/s1
InChIKeyLOMQSTXXPARUJH-GNPZPVLWSA-N
MW493.11 g/mol
LogP7.60
Rot. Bonds8

About (1R)-1-(4-chloro-3-fluorophenyl)-1-(5-methyloxolan-2-yl)ethanol;(3Z,5Z,6Z)-5-[1-(ethylideneamino)ethylidene]-3-methyldeca-3,6-dien-4-amine

(1R)-1-(4-chloro-3-fluorophenyl)-1-(5-methyloxolan-2-yl)ethanol;(3Z,5Z,6Z)-5-[1-(ethylideneamino)ethylidene]-3-methyldeca-3,6-dien-4-amine (PubChem CID 145143643) has the molecular formula C28H42ClFN2O2 and a molecular weight of 493.11 g/mol. Its IUPAC name is (1R)-1-(4-chloro-3-fluorophenyl)-1-(5-methyloxolan-2-yl)ethanol;(3Z,5Z,6Z)-5-[1-(ethylideneamino)ethylidene]-3-methyldeca-3,6-dien-4-amine.

Molecular Properties

Compound Name(1R)-1-(4-chloro-3-fluorophenyl)-1-(5-methyloxolan-2-yl)ethanol;(3Z,5Z,6Z)-5-[1-(ethylideneamino)ethylidene]-3-methyldeca-3,6-dien-4-amine
PubChem CID145143643
Molecular FormulaC28H42ClFN2O2
Molecular Weight493.11 g/mol
Exact Mass492.29
IUPAC Name(1R)-1-(4-chloro-3-fluorophenyl)-1-(5-methyloxolan-2-yl)ethanol;(3Z,5Z,6Z)-5-[1-(ethylideneamino)ethylidene]-3-methyldeca-3,6-dien-4-amine
SMILESC/C=N/C(C)=C(/C=C\CCC)C(\N)=C(/C)CC.CC1CCC([C@](C)(O)c2ccc(Cl)c(F)c2)O1
InChIInChI=1S/C15H26N2.C13H16ClFO2/c1-6-9-10-11-14(13(5)17-8-3)15(16)12(4)7-2;1-8-3-6-12(17-8)13(2,16)9-4-5-10(14)11(15)7-9/h8,10-11H,6-7,9,16H2,1-5H3;4-5,7-8,12,16H,3,6H2,1-2H3/b11-10-,14-13-,15-12-,17-8+;/t;8?,12?,13-/m.1/s1
InChIKeyLOMQSTXXPARUJH-GNPZPVLWSA-N
XLogP7.60
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.11
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-chloro-3-fluorophenyl)-1-(5-methyloxolan-2-yl)ethanol;(3Z,5Z,6Z)-5-[1-(ethylideneamino)ethylidene]-3-methyldeca-3,6-dien-4-amine?
The IUPAC name of (1R)-1-(4-chloro-3-fluorophenyl)-1-(5-methyloxolan-2-yl)ethanol;(3Z,5Z,6Z)-5-[1-(ethylideneamino)ethylidene]-3-methyldeca-3,6-dien-4-amine (CID 145143643) is (1R)-1-(4-chloro-3-fluorophenyl)-1-(5-methyloxolan-2-yl)ethanol;(3Z,5Z,6Z)-5-[1-(ethylideneamino)ethylidene]-3-methyldeca-3,6-dien-4-amine.
What is the SMILES notation for (1R)-1-(4-chloro-3-fluorophenyl)-1-(5-methyloxolan-2-yl)ethanol;(3Z,5Z,6Z)-5-[1-(ethylideneamino)ethylidene]-3-methyldeca-3,6-dien-4-amine?
The canonical SMILES for (1R)-1-(4-chloro-3-fluorophenyl)-1-(5-methyloxolan-2-yl)ethanol;(3Z,5Z,6Z)-5-[1-(ethylideneamino)ethylidene]-3-methyldeca-3,6-dien-4-amine is C/C=N/C(C)=C(/C=C\CCC)C(\N)=C(/C)CC.CC1CCC([C@](C)(O)c2ccc(Cl)c(F)c2)O1.
What is the InChIKey of (1R)-1-(4-chloro-3-fluorophenyl)-1-(5-methyloxolan-2-yl)ethanol;(3Z,5Z,6Z)-5-[1-(ethylideneamino)ethylidene]-3-methyldeca-3,6-dien-4-amine?
The InChIKey is LOMQSTXXPARUJH-GNPZPVLWSA-N. The full InChI is InChI=1S/C15H26N2.C13H16ClFO2/c1-6-9-10-11-14(13(5)17-8-3)15(16)12(4)7-2;1-8-3-6-12(17-8)13(2,16)9-4-5-10(14)11(15)7-9/h8,10-11H,6-7,9,16H2,1-5H3;4-5,7-8,12,16H,3,6H2,1-2H3/b11-10-,14-13-,15-12-,17-8+;/t;8?,12?,13-/m.1/s1.
What are the key properties of (1R)-1-(4-chloro-3-fluorophenyl)-1-(5-methyloxolan-2-yl)ethanol;(3Z,5Z,6Z)-5-[1-(ethylideneamino)ethylidene]-3-methyldeca-3,6-dien-4-amine?
(1R)-1-(4-chloro-3-fluorophenyl)-1-(5-methyloxolan-2-yl)ethanol;(3Z,5Z,6Z)-5-[1-(ethylideneamino)ethylidene]-3-methyldeca-3,6-dien-4-amine has a molecular weight of 493.11 g/mol, XLogP of 7.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-chloro-3-fluorophenyl)-1-(5-methyloxolan-2-yl)ethanol;(3Z,5Z,6Z)-5-[1-(ethylideneamino)ethylidene]-3-methyldeca-3,6-dien-4-amine is sourced from PubChem (CID 145143643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).